6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile

C12H11ClN4S — CID 86572695

IUPAC6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile
SMILESCSC1=NC(c2ccc(Cl)cc2)C(C#N)=C(N)N1
InChIInChI=1S/C12H11ClN4S/c1-18-12-16-10(9(6-14)11(15)17-12)7-2-4-8(13)5-3-7/h2-5,10H,15H2,1H3,(H,16,17)
InChIKeyJEIFGYCDJLQUPM-UHFFFAOYSA-N
MW278.77 g/mol
LogP2.40
Rot. Bonds1

About 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile

6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile (PubChem CID 86572695) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile
PubChem CID86572695
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile
SMILESCSC1=NC(c2ccc(Cl)cc2)C(C#N)=C(N)N1
InChIInChI=1S/C12H11ClN4S/c1-18-12-16-10(9(6-14)11(15)17-12)7-2-4-8(13)5-3-7/h2-5,10H,15H2,1H3,(H,16,17)
InChIKeyJEIFGYCDJLQUPM-UHFFFAOYSA-N
XLogP2.40
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
(4R,5S)-4,5-bis(4-chlorophenyl)-2-methylsulfanyl-4,5-dihydro-1H-imidazole
CID 68569928
7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 100933363
4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2818311
acetonitrile;4-chloroaniline
CID 174309916
6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile
CID 46915908
6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide
CID 3992824
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-1,4-dihydroquinoline-3-carbonitrile
CID 40527906
2,6-diamino-4-(4-chlorophenyl)-1-propyl-4H-pyridine-3,5-dicarbonitrile
CID 122217475
(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 839956
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile (CID 86572695) is 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile is CSC1=NC(c2ccc(Cl)cc2)C(C#N)=C(N)N1.
What is the InChIKey of 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile?
The InChIKey is JEIFGYCDJLQUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-18-12-16-10(9(6-14)11(15)17-12)7-2-4-8(13)5-3-7/h2-5,10H,15H2,1H3,(H,16,17).
What are the key properties of 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile?
6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile has a molecular weight of 278.77 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 86572695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).