4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile

C24H24N4 — CID 147805770

IUPAC4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cnc(CC3CCNCC3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H24N4/c1-17-2-6-20(7-3-17)22-16-27-23(14-18-10-12-26-13-11-18)28-24(22)21-8-4-19(15-25)5-9-21/h2-9,16,18,26H,10-14H2,1H3
InChIKeyHMKBKSJWIHVEJJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.53
Rot. Bonds4

About 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile

4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile (PubChem CID 147805770) has the molecular formula C24H24N4 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
PubChem CID147805770
Molecular FormulaC24H24N4
Molecular Weight368.48 g/mol
Exact Mass368.20
IUPAC Name4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cnc(CC3CCNCC3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H24N4/c1-17-2-6-20(7-3-17)22-16-27-23(14-18-10-12-26-13-11-18)28-24(22)21-8-4-19(15-25)5-9-21/h2-9,16,18,26H,10-14H2,1H3
InChIKeyHMKBKSJWIHVEJJ-UHFFFAOYSA-N
XLogP4.53
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile (CID 147805770) is 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile is Cc1ccc(-c2cnc(CC3CCNCC3)nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is HMKBKSJWIHVEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4/c1-17-2-6-20(7-3-17)22-16-27-23(14-18-10-12-26-13-11-18)28-24(22)21-8-4-19(15-25)5-9-21/h2-9,16,18,26H,10-14H2,1H3.
What are the key properties of 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile?
4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 368.48 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 147805770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).