2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile

C24H23ClN4S — CID 71524883

IUPAC2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NC2CCCCC2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4S/c25-19-13-11-18(12-14-19)22-21(15-26)23(27-20-9-5-2-6-10-20)29-24(28-22)30-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,20H,2,5-6,9-10,16H2,(H,27,28,29)
InChIKeyBSEUNOOAQMPNPA-UHFFFAOYSA-N
MW435.00 g/mol
LogP6.71
Rot. Bonds6

About 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile (PubChem CID 71524883) has the molecular formula C24H23ClN4S and a molecular weight of 435.00 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile
PubChem CID71524883
Molecular FormulaC24H23ClN4S
Molecular Weight435.00 g/mol
Exact Mass434.13
IUPAC Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NC2CCCCC2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4S/c25-19-13-11-18(12-14-19)22-21(15-26)23(27-20-9-5-2-6-10-20)29-24(28-22)30-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,20H,2,5-6,9-10,16H2,(H,27,28,29)
InChIKeyBSEUNOOAQMPNPA-UHFFFAOYSA-N
XLogP6.71
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.00
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile (CID 71524883) is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile is N#Cc1c(NC2CCCCC2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile?
The InChIKey is BSEUNOOAQMPNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4S/c25-19-13-11-18(12-14-19)22-21(15-26)23(27-20-9-5-2-6-10-20)29-24(28-22)30-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,20H,2,5-6,9-10,16H2,(H,27,28,29).
What are the key properties of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile has a molecular weight of 435.00 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-(cyclohexylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71524883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).