6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide

C17H21BrN4O — CID 112846850

IUPAC6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(Nc2ccc(Br)cc2)nc(C)n1
InChIInChI=1S/C17H21BrN4O/c1-3-4-5-10-19-17(23)15-11-16(21-12(2)20-15)22-14-8-6-13(18)7-9-14/h6-9,11H,3-5,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyXNFBYOONUHAEMB-UHFFFAOYSA-N
MW377.29 g/mol
LogP4.21
Rot. Bonds7

About 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide

6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide (PubChem CID 112846850) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
PubChem CID112846850
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(Nc2ccc(Br)cc2)nc(C)n1
InChIInChI=1S/C17H21BrN4O/c1-3-4-5-10-19-17(23)15-11-16(21-12(2)20-15)22-14-8-6-13(18)7-9-14/h6-9,11H,3-5,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyXNFBYOONUHAEMB-UHFFFAOYSA-N
XLogP4.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 54.21
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

6-(4-fluoroanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846839
N-butyl-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109361864
6-(4-bromoanilino)-2-methyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109362242
6-(2-bromo-4-methylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846884
6-(3-acetamidoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846868
6-(3-chloro-4-methoxyanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846848
N-(4-bromophenyl)-6-(butylamino)-2-methylpyrimidine-4-carboxamide
CID 109361668
N-butyl-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109361834
6-(2-tert-butylanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846836
N-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
CID 109361908
6-(2-ethoxyanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846855
ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366834

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide (CID 112846850) is 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1cc(Nc2ccc(Br)cc2)nc(C)n1.
What is the InChIKey of 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide?
The InChIKey is XNFBYOONUHAEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-3-4-5-10-19-17(23)15-11-16(21-12(2)20-15)22-14-8-6-13(18)7-9-14/h6-9,11H,3-5,10H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide?
6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide has a molecular weight of 377.29 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 112846850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).