1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide

C15H15BrN4O — CID 138022849

IUPAC1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(c2ccnc(-c3ccc(Br)cc3)n2)C1
InChIInChI=1S/C15H15BrN4O/c1-17-15(21)11-8-20(9-11)13-6-7-18-14(19-13)10-2-4-12(16)5-3-10/h2-7,11H,8-9H2,1H3,(H,17,21)
InChIKeyDBDMRWOKJROLGH-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.09
Rot. Bonds3

About 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide

1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide (PubChem CID 138022849) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide
PubChem CID138022849
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(c2ccnc(-c3ccc(Br)cc3)n2)C1
InChIInChI=1S/C15H15BrN4O/c1-17-15(21)11-8-20(9-11)13-6-7-18-14(19-13)10-2-4-12(16)5-3-10/h2-7,11H,8-9H2,1H3,(H,17,21)
InChIKeyDBDMRWOKJROLGH-UHFFFAOYSA-N
XLogP2.09
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
N-(3-methoxypropyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 20933349
(3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069895
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53006937
N-cycloheptyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071425
N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006582
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 95055736
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
1-(6-chloroquinoxalin-2-yl)-N-methylazetidine-3-carboxamide
CID 175649549
N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006548

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide (CID 138022849) is 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(c2ccnc(-c3ccc(Br)cc3)n2)C1.
What is the InChIKey of 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide?
The InChIKey is DBDMRWOKJROLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-17-15(21)11-8-20(9-11)13-6-7-18-14(19-13)10-2-4-12(16)5-3-10/h2-7,11H,8-9H2,1H3,(H,17,21).
What are the key properties of 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide?
1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide has a molecular weight of 347.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)pyrimidin-4-yl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 138022849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).