1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone

C23H29N5O2 — CID 42670767

IUPAC1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCCCC2)CC1
InChIInChI=1S/C23H29N5O2/c1-17-7-6-8-19(15-17)21-24-16-20(22(25-21)27-9-4-3-5-10-27)23(30)28-13-11-26(12-14-28)18(2)29/h6-8,15-16H,3-5,9-14H2,1-2H3
InChIKeyPXQBLLDDKFJQAL-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.75
Rot. Bonds3

About 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42670767) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID42670767
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCCCC2)CC1
InChIInChI=1S/C23H29N5O2/c1-17-7-6-8-19(15-17)21-24-16-20(22(25-21)27-9-4-3-5-10-27)23(30)28-13-11-26(12-14-28)18(2)29/h6-8,15-16H,3-5,9-14H2,1-2H3
InChIKeyPXQBLLDDKFJQAL-UHFFFAOYSA-N
XLogP2.75
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669959
1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 97478193
[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670917
2-(3-methylphenyl)-4-piperidin-1-yl-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide
CID 42670750
[4-[ethyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42821172
2-(4-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669970
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
2-(3,4-dimethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214933
[4-[cyclohexyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42670869
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
4-(4-benzylpiperidin-1-yl)-N-cyclohexyl-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide
CID 42670939
[2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 42822398

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone (CID 42670767) is 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCCCC2)CC1.
What is the InChIKey of 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is PXQBLLDDKFJQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-17-7-6-8-19(15-17)21-24-16-20(22(25-21)27-9-4-3-5-10-27)23(30)28-13-11-26(12-14-28)18(2)29/h6-8,15-16H,3-5,9-14H2,1-2H3.
What are the key properties of 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 407.52 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42670767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).