2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C17H18ClN5S — CID 130328296

IUPAC2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCc1nc(N2CCN(C)CC2)ncc1Sc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H18ClN5S/c1-12-16(24-14-4-3-13(10-19)15(18)9-14)11-20-17(21-12)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8H2,1-2H3
InChIKeyPHOKCBIHRUFTFW-UHFFFAOYSA-N
MW359.89 g/mol
LogP3.21
Rot. Bonds3

About 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 130328296) has the molecular formula C17H18ClN5S and a molecular weight of 359.89 g/mol. Its IUPAC name is 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID130328296
Molecular FormulaC17H18ClN5S
Molecular Weight359.89 g/mol
Exact Mass359.10
IUPAC Name2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCc1nc(N2CCN(C)CC2)ncc1Sc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H18ClN5S/c1-12-16(24-14-4-3-13(10-19)15(18)9-14)11-20-17(21-12)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8H2,1-2H3
InChIKeyPHOKCBIHRUFTFW-UHFFFAOYSA-N
XLogP3.21
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.89
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515163
4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 118515276
2-chloro-4-naphthalen-2-ylsulfanylbenzonitrile
CID 63538597
2-chloro-4-(2-fluorophenyl)sulfanylbenzonitrile
CID 62946841
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 62946839
2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334663
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
CID 114017358
4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
CID 59604553
2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 130328296) is 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is Cc1nc(N2CCN(C)CC2)ncc1Sc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is PHOKCBIHRUFTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5S/c1-12-16(24-14-4-3-13(10-19)15(18)9-14)11-20-17(21-12)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 359.89 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 130328296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).