N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide

C21H19BrN4O — CID 121168151

IUPACN-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C21H19BrN4O/c1-14-9-17(22)7-8-18(14)25-21(27)16-11-26(12-16)20-10-19(23-13-24-20)15-5-3-2-4-6-15/h2-10,13,16H,11-12H2,1H3,(H,25,27)
InChIKeyVNQFTVCXWQRENL-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.29
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide

N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide (PubChem CID 121168151) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
PubChem CID121168151
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC NameN-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C21H19BrN4O/c1-14-9-17(22)7-8-18(14)25-21(27)16-11-26(12-16)20-10-19(23-13-24-20)15-5-3-2-4-6-15/h2-10,13,16H,11-12H2,1H3,(H,25,27)
InChIKeyVNQFTVCXWQRENL-UHFFFAOYSA-N
XLogP4.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519272
N-(2-methylsulfanylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121018177
N-(5-methyl-1,3-thiazol-2-yl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168252
N-tert-butyl-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168055
N-(4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168086
N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
N-(3-methylsulfanylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168195
N-(4-phenoxyphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168173
N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168230
N-[3-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168265
N-(2,4-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519285
N-(4-bromo-2-fluorophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519545

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide (CID 121168151) is N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide is Cc1cc(Br)ccc1NC(=O)C1CN(c2cc(-c3ccccc3)ncn2)C1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The InChIKey is VNQFTVCXWQRENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-14-9-17(22)7-8-18(14)25-21(27)16-11-26(12-16)20-10-19(23-13-24-20)15-5-3-2-4-6-15/h2-10,13,16H,11-12H2,1H3,(H,25,27).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide has a molecular weight of 423.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide is sourced from PubChem (CID 121168151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).