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CID 61543615

PubChem CID
61543615
Structure
CID 61543615_small.png
Molecular Formula
Status
Non-live
Molecular Weight
302.35 g/mol
Dates
  • Create:
    2012-10-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 61543615.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

2.1.2 InChI

InChI=1S/C14H14N4O2S/c15-11-7-12(16)18-14(17-11)21-8-10-3-1-9(2-4-10)5-6-13(19)20/h1-7H,8H2,(H,19,20)(H4,15,16,17,18)/b6-5+

2.1.3 InChIKey

KFUHAWDXYAAJJZ-AATRIKPKSA-N

2.1.4 SMILES

C1=CC(=CC=C1CSC2=NC(=CC(=N2)N)N)/C=C/C(=O)O

2.2 Molecular Formula

C14H14N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
302.35 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
302.08374688 g/mol
Property Name
Monoisotopic Mass
Property Value
302.08374688 g/mol
Property Name
Topological Polar Surface Area
Property Value
140 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
362
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS