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

C25H26N4OS — CID 71524974

IUPAC2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(C)CC3)c2C#N)cc1
InChIInChI=1S/C25H26N4OS/c1-18-12-14-29(15-13-18)24-22(16-26)23(20-8-10-21(30-2)11-9-20)27-25(28-24)31-17-19-6-4-3-5-7-19/h3-11,18H,12-15,17H2,1-2H3
InChIKeyKTHTWBHJGPLTMC-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.55
Rot. Bonds6

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

2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 71524974) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile
PubChem CID71524974
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(C)CC3)c2C#N)cc1
InChIInChI=1S/C25H26N4OS/c1-18-12-14-29(15-13-18)24-22(16-26)23(20-8-10-21(30-2)11-9-20)27-25(28-24)31-17-19-6-4-3-5-7-19/h3-11,18H,12-15,17H2,1-2H3
InChIKeyKTHTWBHJGPLTMC-UHFFFAOYSA-N
XLogP5.55
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Methoxyphenyl)-6-(4-methylpiperazino)-2-(2-pyridinyl)-5-pyrimidinecarbonitrile
CID 3379226
4,6-Pyrimidinediamine, 5-((2-methoxyphenyl)methyl)-2-((2-(4-((3-(trifluoromethyl)phenyl)methyl)-1-piperazinyl)ethyl)thio)-
CID 9849983
4-(4-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129525
5-(4-Methoxy-benzyl)-2-{2-[4-(2-methyl-benzyl)-piperazin-1-yl]-ethylsulfanyl}-pyrimidine-4,6-diamine
CID 44335695
5-(4-Methoxy-benzyl)-2-{2-[4-(4-methyl-benzyl)-piperazin-1-yl]-ethylsulfanyl}-pyrimidine-4,6-diamine
CID 44335719
5-(Aminomethyl)-6-(4-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 10236556
6-(4-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 697203
6-(4-Methoxyphenyl)-2-(piperazin-1-yl)pyrimidine-4-carbonitrile
CID 943399
4-(4-Methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazino)-5-pyrimidinecarbonitrile
CID 1487108
2-[4-(4-Methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 2810017
5-(2-Methoxy-benzyl)-2-{2-[4-(2-trifluoromethyl-benzyl)-piperazin-1-yl]-ethylsulfanyl}-pyrimidine-4,6-diamine
CID 44335766
2-Amino-4,6-bis(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 102495967

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile (CID 71524974) is 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(C)CC3)c2C#N)cc1.
What is the InChIKey of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is KTHTWBHJGPLTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-18-12-14-29(15-13-18)24-22(16-26)23(20-8-10-21(30-2)11-9-20)27-25(28-24)31-17-19-6-4-3-5-7-19/h3-11,18H,12-15,17H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 430.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71524974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).