1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone

C24H31N5O2 — CID 97478193

IUPAC1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCCC[C@@H]2C)CC1
InChIInChI=1S/C24H31N5O2/c1-17-7-6-9-20(15-17)22-25-16-21(23(26-22)29-10-5-4-8-18(29)2)24(31)28-13-11-27(12-14-28)19(3)30/h6-7,9,15-16,18H,4-5,8,10-14H2,1-3H3/t18-/m0/s1
InChIKeyMATGMUPBDGZIQX-SFHVURJKSA-N
MW421.55 g/mol
LogP3.14
Rot. Bonds3

About 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 97478193) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID97478193
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCCC[C@@H]2C)CC1
InChIInChI=1S/C24H31N5O2/c1-17-7-6-9-20(15-17)22-25-16-21(23(26-22)29-10-5-4-8-18(29)2)24(31)28-13-11-27(12-14-28)19(3)30/h6-7,9,15-16,18H,4-5,8,10-14H2,1-3H3/t18-/m0/s1
InChIKeyMATGMUPBDGZIQX-SFHVURJKSA-N
XLogP3.14
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 42670767
2-(3-methylphenyl)-4-(2-methylpiperidin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 42670773
[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670917
2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669959
[4-[ethyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42821172
[4-[cyclohexyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42670869
N-benzyl-2-(4-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carboxamide
CID 93138163
ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670416
2-(4-methylphenyl)-4-(2-methylpiperidin-1-yl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 42670331
[2-(2-methylpiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 3192324
(3-methylphenyl)-[4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053406
6-methyl-2-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 62701810

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (CID 97478193) is 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCCC[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is MATGMUPBDGZIQX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-17-7-6-9-20(15-17)22-25-16-21(23(26-22)29-10-5-4-8-18(29)2)24(31)28-13-11-27(12-14-28)19(3)30/h6-7,9,15-16,18H,4-5,8,10-14H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 421.55 g/mol, XLogP of 3.14, 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-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 97478193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).