3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile

C17H11ClN4 — CID 90646679

IUPAC3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1
InChIInChI=1S/C17H11ClN4/c1-11-2-3-15(20-9-11)17-7-16(21-10-22-17)13-4-12(8-19)5-14(18)6-13/h2-7,9-10H,1H3
InChIKeyJHTGACIQUYSELS-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.04
Rot. Bonds2

About 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile

3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile (PubChem CID 90646679) has the molecular formula C17H11ClN4 and a molecular weight of 306.76 g/mol. Its IUPAC name is 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile
PubChem CID90646679
Molecular FormulaC17H11ClN4
Molecular Weight306.76 g/mol
Exact Mass306.07
IUPAC Name3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1
InChIInChI=1S/C17H11ClN4/c1-11-2-3-15(20-9-11)17-7-16(21-10-22-17)13-4-12(8-19)5-14(18)6-13/h2-7,9-10H,1H3
InChIKeyJHTGACIQUYSELS-UHFFFAOYSA-N
XLogP4.04
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile (CID 90646679) is 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile is Cc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1.
What is the InChIKey of 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is JHTGACIQUYSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4/c1-11-2-3-15(20-9-11)17-7-16(21-10-22-17)13-4-12(8-19)5-14(18)6-13/h2-7,9-10H,1H3.
What are the key properties of 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile?
3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 306.76 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-(5-methyl-2-pyridinyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 90646679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).