4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile

C13H12N4S — CID 66065637

IUPAC4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(SCc2ncc(C#N)c(N)n2)cc1
InChIInChI=1S/C13H12N4S/c1-9-2-4-11(5-3-9)18-8-12-16-7-10(6-14)13(15)17-12/h2-5,7H,8H2,1H3,(H2,15,16,17)
InChIKeyCWUOJUUVOTZNCU-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.53
Rot. Bonds3

About 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile

4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile (PubChem CID 66065637) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
PubChem CID66065637
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(SCc2ncc(C#N)c(N)n2)cc1
InChIInChI=1S/C13H12N4S/c1-9-2-4-11(5-3-9)18-8-12-16-7-10(6-14)13(15)17-12/h2-5,7H,8H2,1H3,(H2,15,16,17)
InChIKeyCWUOJUUVOTZNCU-UHFFFAOYSA-N
XLogP2.53
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66303876
4-amino-2-[2-(4-methylphenoxy)ethyl]pyrimidine-5-carbonitrile
CID 82168391
2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine
CID 27913615
4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2746219
4-[(4-methylphenyl)sulfanylmethyl]-1,3,5-triazin-2-amine
CID 66065045
2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66066026
2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine
CID 66067009
(1S)-1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanol
CID 103431479
3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66064772
5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 106512229
methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate
CID 116647528
2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
CID 66064246

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile (CID 66065637) is 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile is Cc1ccc(SCc2ncc(C#N)c(N)n2)cc1.
What is the InChIKey of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile?
The InChIKey is CWUOJUUVOTZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-2-4-11(5-3-9)18-8-12-16-7-10(6-14)13(15)17-12/h2-5,7H,8H2,1H3,(H2,15,16,17).
What are the key properties of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile?
4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 66065637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).