N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

C22H21BrN4O — CID 53098851

IUPACN-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESCc1cc(NC(=O)c2ccc(-c3cc(N4CCCC4)ncn3)cc2)ccc1Br
InChIInChI=1S/C22H21BrN4O/c1-15-12-18(8-9-19(15)23)26-22(28)17-6-4-16(5-7-17)20-13-21(25-14-24-20)27-10-2-3-11-27/h4-9,12-14H,2-3,10-11H2,1H3,(H,26,28)
InChIKeyVBDFGMLGGUIDHV-UHFFFAOYSA-N
MW437.34 g/mol
LogP5.07
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (PubChem CID 53098851) has the molecular formula C22H21BrN4O and a molecular weight of 437.34 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
PubChem CID53098851
Molecular FormulaC22H21BrN4O
Molecular Weight437.34 g/mol
Exact Mass436.09
IUPAC NameN-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESCc1cc(NC(=O)c2ccc(-c3cc(N4CCCC4)ncn3)cc2)ccc1Br
InChIInChI=1S/C22H21BrN4O/c1-15-12-18(8-9-19(15)23)26-22(28)17-6-4-16(5-7-17)20-13-21(25-14-24-20)27-10-2-3-11-27/h4-9,12-14H,2-3,10-11H2,1H3,(H,26,28)
InChIKeyVBDFGMLGGUIDHV-UHFFFAOYSA-N
XLogP5.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53098855
N-(3,5-dimethoxyphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53098854
N-(4-ethoxyphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53098839
N-(3-chloro-4-methoxyphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 53098899
N-(4-bromo-3-methylphenyl)-4-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327362
N-[(4-methylphenyl)methyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53098874
N-(3-chlorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53099012
N-(3-fluorophenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 53099047
N-(4-bromo-3-methylphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 92671481
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53098734
N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
CID 710659
N-(4-butylphenyl)-4-(6-morpholin-4-ylpyrimidin-4-yl)benzamide
CID 53098930

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (CID 53098851) is N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is Cc1cc(NC(=O)c2ccc(-c3cc(N4CCCC4)ncn3)cc2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The InChIKey is VBDFGMLGGUIDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O/c1-15-12-18(8-9-19(15)23)26-22(28)17-6-4-16(5-7-17)20-13-21(25-14-24-20)27-10-2-3-11-27/h4-9,12-14H,2-3,10-11H2,1H3,(H,26,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide has a molecular weight of 437.34 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 53098851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).