4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C19H22N4S — CID 9123169

IUPAC4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(N(C)C2CCCCC2)n1
InChIInChI=1S/C19H22N4S/c1-23(15-11-7-4-8-12-15)18-16(13-20)17(21-19(22-18)24-2)14-9-5-3-6-10-14/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3
InChIKeyLHMANTGIRGOFNW-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.51
Rot. Bonds4

About 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 9123169) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID9123169
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(N(C)C2CCCCC2)n1
InChIInChI=1S/C19H22N4S/c1-23(15-11-7-4-8-12-15)18-16(13-20)17(21-19(22-18)24-2)14-9-5-3-6-10-14/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3
InChIKeyLHMANTGIRGOFNW-UHFFFAOYSA-N
XLogP4.51
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-2,6-diphenylpyrimidine-5-carbonitrile
CID 2303947
4-(Methylamino)-2,6-diphenylpyrimidine-5-carbonitrile
CID 1480496
5-(Aminomethyl)-6-(4-methylphenyl)-2-phenylpyrimidin-4-amine
CID 10171676
2-Amino-4,6-diphenylpyrimidine-5-carbonitrile
CID 18507264
4-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 25130235
4-(4-Chlorophenyl)-6-(dimethylamino)-2-phenyl-5-pyrimidinecarbonitrile
CID 1480433
4-Morpholino-2-(oxiran-2-ylmethylsulfanyl)-6-phenyl-pyrimidine-5-carbonitrile
CID 45029198
3-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 11437850
4-[2-Amino-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 25131232
N-(4-Cyanobenzyl)-N-methyl-1-(2-methylthiopyrimidin-4-yl)piperidin-4-amine
CID 91810394
5-(Aminomethyl)-2,6-diphenylpyrimidin-4-amine
CID 10214732
5-(Aminomethyl)-6-(3-methylphenyl)-2-phenylpyrimidin-4-amine
CID 10308325

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 9123169) is 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)c(C#N)c(N(C)C2CCCCC2)n1.
What is the InChIKey of 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is LHMANTGIRGOFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-23(15-11-7-4-8-12-15)18-16(13-20)17(21-19(22-18)24-2)14-9-5-3-6-10-14/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3.
What are the key properties of 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 338.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 9123169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).