1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone

C24H30N4O2 — CID 45178854

IUPAC1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCCC(c2nc(C)ncc2-c2cccc(C)c2)C1
InChIInChI=1S/C24H30N4O2/c1-16-7-4-8-19(13-16)21-14-25-17(2)26-23(21)20-9-5-11-27(15-20)24(30)22-10-6-12-28(22)18(3)29/h4,7-8,13-14,20,22H,5-6,9-12,15H2,1-3H3/t20?,22-/m0/s1
InChIKeySJBJWNWWXIMQEZ-IAXKEJLGSA-N
MW406.53 g/mol
LogP3.48
Rot. Bonds3

About 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 45178854) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID45178854
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCCC(c2nc(C)ncc2-c2cccc(C)c2)C1
InChIInChI=1S/C24H30N4O2/c1-16-7-4-8-19(13-16)21-14-25-17(2)26-23(21)20-9-5-11-27(15-20)24(30)22-10-6-12-28(22)18(3)29/h4,7-8,13-14,20,22H,5-6,9-12,15H2,1-3H3/t20?,22-/m0/s1
InChIKeySJBJWNWWXIMQEZ-IAXKEJLGSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 45178854) is 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1C(=O)N1CCCC(c2nc(C)ncc2-c2cccc(C)c2)C1.
What is the InChIKey of 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is SJBJWNWWXIMQEZ-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16-7-4-8-19(13-16)21-14-25-17(2)26-23(21)20-9-5-11-27(15-20)24(30)22-10-6-12-28(22)18(3)29/h4,7-8,13-14,20,22H,5-6,9-12,15H2,1-3H3/t20?,22-/m0/s1.
What are the key properties of 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 406.53 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 45178854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).