2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide

C17H21BrN4O — CID 109311936

IUPAC2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
SMILESCc1ccc(Nc2nccc(C(=O)NCCC(C)C)n2)c(Br)c1
InChIInChI=1S/C17H21BrN4O/c1-11(2)6-8-19-16(23)15-7-9-20-17(22-15)21-14-5-4-12(3)10-13(14)18/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyKHSQMETWBKWHEO-UHFFFAOYSA-N
MW377.29 g/mol
LogP4.07
Rot. Bonds6

About 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide

2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide (PubChem CID 109311936) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
PubChem CID109311936
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
SMILESCc1ccc(Nc2nccc(C(=O)NCCC(C)C)n2)c(Br)c1
InChIInChI=1S/C17H21BrN4O/c1-11(2)6-8-19-16(23)15-7-9-20-17(22-15)21-14-5-4-12(3)10-13(14)18/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyKHSQMETWBKWHEO-UHFFFAOYSA-N
XLogP4.07
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311869
2-(2-bromo-4-methylanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299940
2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide
CID 109296661
2-(2-bromo-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312167
N-(3-methylbutyl)-2-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109311906
N-(3-methylbutyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109311907
N-(2,4-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311752
[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297812
N-(2-bromo-4-methylphenyl)-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109313868
2-[4-(diethylamino)anilino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311924
2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311960
N-(3-methylbutyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307488

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide (CID 109311936) is 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide is Cc1ccc(Nc2nccc(C(=O)NCCC(C)C)n2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
The InChIKey is KHSQMETWBKWHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-11(2)6-8-19-16(23)15-7-9-20-17(22-15)21-14-5-4-12(3)10-13(14)18/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide?
2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide has a molecular weight of 377.29 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109311936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).