ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate

C28H32N4O3 — CID 93138282

IUPACethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N(C)Cc2ccccc2)C1
InChIInChI=1S/C28H32N4O3/c1-4-35-28(34)23-14-9-15-32(19-23)27(33)24-17-29-25(22-13-8-10-20(2)16-22)30-26(24)31(3)18-21-11-6-5-7-12-21/h5-8,10-13,16-17,23H,4,9,14-15,18-19H2,1-3H3/t23-/m0/s1
InChIKeyHQLKYUJRVCKAPE-QHCPKHFHSA-N
MW472.59 g/mol
LogP4.50
Rot. Bonds7

About ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate (PubChem CID 93138282) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
PubChem CID93138282
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Nameethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N(C)Cc2ccccc2)C1
InChIInChI=1S/C28H32N4O3/c1-4-35-28(34)23-14-9-15-32(19-23)27(33)24-17-29-25(22-13-8-10-20(2)16-22)30-26(24)31(3)18-21-11-6-5-7-12-21/h5-8,10-13,16-17,23H,4,9,14-15,18-19H2,1-3H3/t23-/m0/s1
InChIKeyHQLKYUJRVCKAPE-QHCPKHFHSA-N
XLogP4.50
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 42820759
[4-[ethyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42821172
ethyl 1-[4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42673891
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 42670820
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42916406
ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670348
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670917

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate (CID 93138282) is ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N(C)Cc2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is HQLKYUJRVCKAPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-4-35-28(34)23-14-9-15-32(19-23)27(33)24-17-29-25(22-13-8-10-20(2)16-22)30-26(24)31(3)18-21-11-6-5-7-12-21/h5-8,10-13,16-17,23H,4,9,14-15,18-19H2,1-3H3/t23-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93138282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).