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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Related Compounds

4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
CID 118152103
4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
CID 149410243
4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073
4-(piperidin-4-ylmethyl)benzonitrile
CID 11644367
4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile
CID 167185315
4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 118917239
4-(piperidin-4-ylmethoxy)benzonitrile
CID 10560682
[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methanol
CID 127026390
4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile
CID 135172166
4-[5-ethoxy-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121289754
4,5-dimethyl-2-[[4-[(4-methylphenyl)methyl]cyclohexyl]methyl]pyrimidine
CID 122534337
2-(piperidin-4-ylmethyl)thieno[3,2-d]pyrimidine
CID 141198481

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).