N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

C16H17BrN4O — CID 109249495

IUPACN-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(N3CCCC3)nc2)c(Br)c1
InChIInChI=1S/C16H17BrN4O/c1-11-4-5-14(13(17)8-11)20-15(22)12-9-18-16(19-10-12)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyQILUBMHCJFZIPK-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.40
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (PubChem CID 109249495) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
PubChem CID109249495
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC NameN-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(N3CCCC3)nc2)c(Br)c1
InChIInChI=1S/C16H17BrN4O/c1-11-4-5-14(13(17)8-11)20-15(22)12-9-18-16(19-10-12)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyQILUBMHCJFZIPK-UHFFFAOYSA-N
XLogP3.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(2-bromo-4-methylphenyl)pyridine-4-carboxamide
CID 109176083
N-(2-bromo-4-methylphenyl)pyrimidine-5-carboxamide
CID 110862940
2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109264957
N-(2-bromo-4-methylphenyl)-2-(cyclopropylamino)pyrimidine-5-carboxamide
CID 109247618
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
N-(2-bromo-4-methylphenyl)-6-fluoropyridine-3-carboxamide
CID 63973713
N-(2,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108798
N-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253961
3-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298426
N-(2-bromo-4-methylphenyl)-5,6-dichloropyridine-3-carboxamide
CID 7929866
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 91968079

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (CID 109249495) is N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(N3CCCC3)nc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is QILUBMHCJFZIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-11-4-5-14(13(17)8-11)20-15(22)12-9-18-16(19-10-12)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,22).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 361.24 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-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 109249495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).