4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile

C30H25ClN4OS — CID 71524928

IUPAC4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H25ClN4OS/c31-25-13-11-22(12-14-25)27-26(19-32)29(34-30(33-27)37-20-21-7-3-1-4-8-21)35-17-15-24(16-18-35)28(36)23-9-5-2-6-10-23/h1-14,24H,15-18,20H2
InChIKeyUGVLCPJUTFALMZ-UHFFFAOYSA-N
MW525.08 g/mol
LogP7.06
Rot. Bonds7

About 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile

4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile (PubChem CID 71524928) has the molecular formula C30H25ClN4OS and a molecular weight of 525.08 g/mol. Its IUPAC name is 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile
PubChem CID71524928
Molecular FormulaC30H25ClN4OS
Molecular Weight525.08 g/mol
Exact Mass524.14
IUPAC Name4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H25ClN4OS/c31-25-13-11-22(12-14-25)27-26(19-32)29(34-30(33-27)37-20-21-7-3-1-4-8-21)35-17-15-24(16-18-35)28(36)23-9-5-2-6-10-23/h1-14,24H,15-18,20H2
InChIKeyUGVLCPJUTFALMZ-UHFFFAOYSA-N
XLogP7.06
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.08
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile (CID 71524928) is 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCC(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile?
The InChIKey is UGVLCPJUTFALMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4OS/c31-25-13-11-22(12-14-25)27-26(19-32)29(34-30(33-27)37-20-21-7-3-1-4-8-21)35-17-15-24(16-18-35)28(36)23-9-5-2-6-10-23/h1-14,24H,15-18,20H2.
What are the key properties of 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile?
4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile has a molecular weight of 525.08 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71524928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).