24901794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 10 15 6 9 6 12 16 6 7 8 17 18 19 20 21 22 23 10 11 13 12 16 24 14 25 15 26 27 1 1 1 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 3.4782 5.3147 6.1808 2.7166 7.0468 6.1808 7.9128 7.0468 4.4487 3.5827 4.4487 5.3147 2.6691 2 2.5 3.5827 7.0468 8.2228 8.4497 7.6028 6.4268 7.0468 7.6668 5.3147 2.5402 1.3834 2.2478 -1.6433 -0.6488 0.8512 1.8512 -0.6488 -0.1488 -0.1488 -1.6488 -0.1488 -0.6488 0.8512 1.3512 -0.242 -0.9852 -1.8512 1.3512 -0.0288 -0.6857 0.1612 0.3882 -1.6488 -2.2688 -1.6488 1.9712 0.3644 -0.9204 -2.4176 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 9 10 11 13 14 10 15 6 9 6 12 11 13 12 14 15 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 283 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07320000000000000000000000000000001200000002C000000000000000001E000001E00000000000D0CE19F063F9496081440B807BE77E404A288293720A009D821BE4CD88EAEB2C4FDFB873D28ECC013D8E9AFBCD9639C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-furyl)-2-isopropyl-pyrimidine-5-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-furanyl)-2-propan-2-yl-5-pyrimidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(furan-2-yl)-2-propan-2-ylpyrimidine-5-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(furan-2-yl)-2-propan-2-ylpyrimidine-5-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(furan-2-yl)-2-propan-2-yl-pyrimidine-5-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-furyl)-2-isopropyl-pyrimidine-5-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H11N3O/c1-8(2)12-14-7-9(6-13)11(15-12)10-4-3-5-16-10/h3-5,7-8H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JNRVXPNVJHVXIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.090211983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H11N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NC=C(C(=N1)C2=CC=CO2)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NC=C(C(=N1)C2=CC=CO2)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.090211983 16 0 0 0 0 0 0 0 1 -1