2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

C13H12N4OS — CID 11807823

IUPAC2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(N)n(-c2ccc(C)cc2)c(=O)c1C#N
InChIInChI=1S/C13H12N4OS/c1-8-3-5-9(6-4-8)17-12(18)10(7-14)11(19-2)16-13(17)15/h3-6H,1-2H3,(H2,15,16)
InChIKeyGNQOFQOKJFMBKP-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.72
Rot. Bonds2

About 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 11807823) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
PubChem CID11807823
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(N)n(-c2ccc(C)cc2)c(=O)c1C#N
InChIInChI=1S/C13H12N4OS/c1-8-3-5-9(6-4-8)17-12(18)10(7-14)11(19-2)16-13(17)15/h3-6H,1-2H3,(H2,15,16)
InChIKeyGNQOFQOKJFMBKP-UHFFFAOYSA-N
XLogP1.72
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219892
2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10126966
3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 10802215
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
2-amino-4-(4-bromophenyl)-1-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 71835247
1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile
CID 71104398
4,6-diamino-1-(4-methylphenyl)-1,3,5-triazin-2-one
CID 13111420
4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2746219
2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174596
1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 89279204
3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174601

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (CID 11807823) is 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is CSc1nc(N)n(-c2ccc(C)cc2)c(=O)c1C#N.
What is the InChIKey of 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is GNQOFQOKJFMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8-3-5-9(6-4-8)17-12(18)10(7-14)11(19-2)16-13(17)15/h3-6H,1-2H3,(H2,15,16).
What are the key properties of 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 11807823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).