(3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide

C18H21BrN4O2 — CID 1443854

IUPAC(3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(C)nc(N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)n1
InChIInChI=1S/C18H21BrN4O2/c1-12-10-16(25-2)22-18(20-12)23-9-5-6-13(11-23)17(24)21-15-8-4-3-7-14(15)19/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyCBGLDZMXOYTABB-ZDUSSCGKSA-N
MW405.30 g/mol
LogP3.41
Rot. Bonds4

About (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 1443854) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID1443854
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name(3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(C)nc(N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)n1
InChIInChI=1S/C18H21BrN4O2/c1-12-10-16(25-2)22-18(20-12)23-9-5-6-13(11-23)17(24)21-15-8-4-3-7-14(15)19/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyCBGLDZMXOYTABB-ZDUSSCGKSA-N
XLogP3.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 1443860
(3R)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443903
(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443906
1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 112634329
(3R)-1-(4-methoxy-6-methylpyrimidin-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 7436064
(3R)-N-[(2S)-butan-2-yl]-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436060
1-(4-methoxy-6-methylpyrimidin-2-yl)-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 649779
N-(2,5-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3224260
(3R)-N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436254
1-(4,6-dimethylpyrimidin-2-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 3224220
CID 89186217
CID 89186217
(3S)-N-(2-ethylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452595

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide (CID 1443854) is (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide is COc1cc(C)nc(N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)n1.
What is the InChIKey of (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is CBGLDZMXOYTABB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-12-10-16(25-2)22-18(20-12)23-9-5-6-13(11-23)17(24)21-15-8-4-3-7-14(15)19/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 405.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 1443854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).