4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile

C14H12N4S — CID 154774948

IUPAC4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC=Cc2ccccc2)nc1N
InChIInChI=1S/C14H12N4S/c15-9-12-10-17-14(18-13(12)16)19-8-4-7-11-5-2-1-3-6-11/h1-7,10H,8H2,(H2,16,17,18)
InChIKeyFMOPXQQUZJFTRQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.74
Rot. Bonds4

About 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile

4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 154774948) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID154774948
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC=Cc2ccccc2)nc1N
InChIInChI=1S/C14H12N4S/c15-9-12-10-17-14(18-13(12)16)19-8-4-7-11-5-2-1-3-6-11/h1-7,10H,8H2,(H2,16,17,18)
InChIKeyFMOPXQQUZJFTRQ-UHFFFAOYSA-N
XLogP2.74
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile (CID 154774948) is 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1cnc(SCC=Cc2ccccc2)nc1N.
What is the InChIKey of 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is FMOPXQQUZJFTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-9-12-10-17-14(18-13(12)16)19-8-4-7-11-5-2-1-3-6-11/h1-7,10H,8H2,(H2,16,17,18).
What are the key properties of 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile?
4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 268.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-phenylprop-2-enylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 154774948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).