4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile

C31H30N4OS — CID 71524975

IUPAC4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)c2C#N)cc1
InChIInChI=1S/C31H30N4OS/c1-36-27-14-12-26(13-15-27)29-28(21-32)30(34-31(33-29)37-22-25-10-6-3-7-11-25)35-18-16-24(17-19-35)20-23-8-4-2-5-9-23/h2-15,24H,16-20,22H2,1H3
InChIKeyMSYWNDVHNDZZEJ-UHFFFAOYSA-N
MW506.68 g/mol
LogP6.78
Rot. Bonds8

About 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile

4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 71524975) has the molecular formula C31H30N4OS and a molecular weight of 506.68 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID71524975
Molecular FormulaC31H30N4OS
Molecular Weight506.68 g/mol
Exact Mass506.21
IUPAC Name4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)c2C#N)cc1
InChIInChI=1S/C31H30N4OS/c1-36-27-14-12-26(13-15-27)29-28(21-32)30(34-31(33-29)37-22-25-10-6-3-7-11-25)35-18-16-24(17-19-35)20-23-8-4-2-5-9-23/h2-15,24H,16-20,22H2,1H3
InChIKeyMSYWNDVHNDZZEJ-UHFFFAOYSA-N
XLogP6.78
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile (CID 71524975) is 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)c2C#N)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is MSYWNDVHNDZZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4OS/c1-36-27-14-12-26(13-15-27)29-28(21-32)30(34-31(33-29)37-22-25-10-6-3-7-11-25)35-18-16-24(17-19-35)20-23-8-4-2-5-9-23/h2-15,24H,16-20,22H2,1H3.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 506.68 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71524975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).