4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile

C13H12N4S — CID 655670

IUPAC4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCCc2ccccc2)nc1N
InChIInChI=1S/C13H12N4S/c14-8-11-9-16-13(17-12(11)15)18-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17)
InChIKeyITDSYOZSZZCUGS-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.27
Rot. Bonds4

About 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile

4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 655670) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID655670
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCCc2ccccc2)nc1N
InChIInChI=1S/C13H12N4S/c14-8-11-9-16-13(17-12(11)15)18-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17)
InChIKeyITDSYOZSZZCUGS-UHFFFAOYSA-N
XLogP2.27
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile (CID 655670) is 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1cnc(SCCc2ccccc2)nc1N.
What is the InChIKey of 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is ITDSYOZSZZCUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-8-11-9-16-13(17-12(11)15)18-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17).
What are the key properties of 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile?
4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 655670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).