2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide

C16H19BrN4O — CID 109296661

IUPAC2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1ccnc(Nc2ccc(C)cc2Br)n1
InChIInChI=1S/C16H19BrN4O/c1-3-4-8-18-15(22)14-7-9-19-16(21-14)20-13-6-5-11(2)10-12(13)17/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyAUQBUQGXHVBNSB-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.82
Rot. Bonds6

About 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide

2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide (PubChem CID 109296661) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide
PubChem CID109296661
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1ccnc(Nc2ccc(C)cc2Br)n1
InChIInChI=1S/C16H19BrN4O/c1-3-4-8-18-15(22)14-7-9-19-16(21-14)20-13-6-5-11(2)10-12(13)17/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyAUQBUQGXHVBNSB-UHFFFAOYSA-N
XLogP3.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312167
2-(2-bromo-4-methylanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299940
2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311936
5-(2-bromo-4-methylanilino)-N-butylpyrazine-2-carboxamide
CID 109272501
2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312095
2-(4-chloro-2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312123
6-(2-bromo-4-methylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846884
N-butyl-2-(2,6-difluoroanilino)pyrimidine-4-carboxamide
CID 109296690
2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109301990
N-butyl-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109296685
2-(2-bromo-4-methylanilino)-N-propylpyrimidine-5-carboxamide
CID 109246631
2-(2,5-dimethylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311869

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide?
The IUPAC name of 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide (CID 109296661) is 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide is CCCCNC(=O)c1ccnc(Nc2ccc(C)cc2Br)n1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide?
The InChIKey is AUQBUQGXHVBNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-3-4-8-18-15(22)14-7-9-19-16(21-14)20-13-6-5-11(2)10-12(13)17/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide?
2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide has a molecular weight of 363.26 g/mol, XLogP of 3.82, 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-butylpyrimidine-4-carboxamide is sourced from PubChem (CID 109296661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).