N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

C17H19BrN4O — CID 134053965

IUPACN-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1Br
InChIInChI=1S/C17H19BrN4O/c1-12-5-6-14(10-15(12)18)21-16(23)13-4-2-9-22(11-13)17-19-7-3-8-20-17/h3,5-8,10,13H,2,4,9,11H2,1H3,(H,21,23)
InChIKeyKIQQXSQYILXJEE-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.40
Rot. Bonds3

About N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 134053965) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID134053965
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC NameN-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1Br
InChIInChI=1S/C17H19BrN4O/c1-12-5-6-14(10-15(12)18)21-16(23)13-4-2-9-22(11-13)17-19-7-3-8-20-17/h3,5-8,10,13H,2,4,9,11H2,1H3,(H,21,23)
InChIKeyKIQQXSQYILXJEE-UHFFFAOYSA-N
XLogP3.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085888
(3R)-N-(3-fluorophenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51686412
N-(3-acetamido-4-fluorophenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47023979
(3S)-N-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 25352704
(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452692
(3S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 37037042
(3S)-N-(1H-indol-5-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 97263501
N-(2,3-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221264
(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085857
(3R)-N-(6-methoxy-3-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 34970341
(3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 30840938

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 134053965) is N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is KIQQXSQYILXJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-12-5-6-14(10-15(12)18)21-16(23)13-4-2-9-22(11-13)17-19-7-3-8-20-17/h3,5-8,10,13H,2,4,9,11H2,1H3,(H,21,23).
What are the key properties of N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 375.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 134053965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).