3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile

C16H16ClN5O — CID 136536726

IUPAC3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCOc1cc(N2CCN(c3ccc(C#N)cc3Cl)CC2)ncn1
InChIInChI=1S/C16H16ClN5O/c1-23-16-9-15(19-11-20-16)22-6-4-21(5-7-22)14-3-2-12(10-18)8-13(14)17/h2-3,8-9,11H,4-7H2,1H3
InChIKeyVILUUNQNSGFGBK-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.34
Rot. Bonds3

About 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile

3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 136536726) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID136536726
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCOc1cc(N2CCN(c3ccc(C#N)cc3Cl)CC2)ncn1
InChIInChI=1S/C16H16ClN5O/c1-23-16-9-15(19-11-20-16)22-6-4-21(5-7-22)14-3-2-12(10-18)8-13(14)17/h2-3,8-9,11H,4-7H2,1H3
InChIKeyVILUUNQNSGFGBK-UHFFFAOYSA-N
XLogP2.34
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile (CID 136536726) is 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile is COc1cc(N2CCN(c3ccc(C#N)cc3Cl)CC2)ncn1.
What is the InChIKey of 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is VILUUNQNSGFGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-23-16-9-15(19-11-20-16)22-6-4-21(5-7-22)14-3-2-12(10-18)8-13(14)17/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile?
3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 329.79 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 136536726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).