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

C16H15Cl2N5S — CID 118515163

IUPAC2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCN1CCN(c2ncc(Sc3ccc(C#N)c(Cl)c3)c(Cl)n2)CC1
InChIInChI=1S/C16H15Cl2N5S/c1-22-4-6-23(7-5-22)16-20-10-14(15(18)21-16)24-12-3-2-11(9-19)13(17)8-12/h2-3,8,10H,4-7H2,1H3
InChIKeyPEJDBESCURDPEN-UHFFFAOYSA-N
MW380.30 g/mol
LogP3.56
Rot. Bonds3

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

2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515163) has the molecular formula C16H15Cl2N5S and a molecular weight of 380.30 g/mol. Its IUPAC name is 2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515163
Molecular FormulaC16H15Cl2N5S
Molecular Weight380.30 g/mol
Exact Mass379.04
IUPAC Name2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCN1CCN(c2ncc(Sc3ccc(C#N)c(Cl)c3)c(Cl)n2)CC1
InChIInChI=1S/C16H15Cl2N5S/c1-22-4-6-23(7-5-22)16-20-10-14(15(18)21-16)24-12-3-2-11(9-19)13(17)8-12/h2-3,8,10H,4-7H2,1H3
InChIKeyPEJDBESCURDPEN-UHFFFAOYSA-N
XLogP3.56
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 130328296
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-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane
CID 144961800
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590955
2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334663

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515163) is 2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is CN1CCN(c2ncc(Sc3ccc(C#N)c(Cl)c3)c(Cl)n2)CC1.
What is the InChIKey of 2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is PEJDBESCURDPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5S/c1-22-4-6-23(7-5-22)16-20-10-14(15(18)21-16)24-12-3-2-11(9-19)13(17)8-12/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
2-chloro-4-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 380.30 g/mol, XLogP of 3.56, 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-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).