4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile

C18H19ClN4OS — CID 122717328

IUPAC4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(NC2CCC(O)CC2)c(C#N)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H19ClN4OS/c1-25-18-22-16(11-3-2-4-12(19)9-11)15(10-20)17(23-18)21-13-5-7-14(24)8-6-13/h2-4,9,13-14,24H,5-8H2,1H3,(H,21,22,23)
InChIKeyRNCFWXDDGWITSR-UHFFFAOYSA-N
MW374.90 g/mol
LogP4.11
Rot. Bonds4

About 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile

4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 122717328) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID122717328
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(NC2CCC(O)CC2)c(C#N)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H19ClN4OS/c1-25-18-22-16(11-3-2-4-12(19)9-11)15(10-20)17(23-18)21-13-5-7-14(24)8-6-13/h2-4,9,13-14,24H,5-8H2,1H3,(H,21,22,23)
InChIKeyRNCFWXDDGWITSR-UHFFFAOYSA-N
XLogP4.11
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 122717328) is 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(NC2CCC(O)CC2)c(C#N)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is RNCFWXDDGWITSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-25-18-22-16(11-3-2-4-12(19)9-11)15(10-20)17(23-18)21-13-5-7-14(24)8-6-13/h2-4,9,13-14,24H,5-8H2,1H3,(H,21,22,23).
What are the key properties of 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 374.90 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 122717328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).