N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide

C11H16BrN3O — CID 102922718

IUPACN-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide
SMILESCCCCN(CCBr)C(=O)c1cncnc1
InChIInChI=1S/C11H16BrN3O/c1-2-3-5-15(6-4-12)11(16)10-7-13-9-14-8-10/h7-9H,2-6H2,1H3
InChIKeyRTVNICKJKNVTQB-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.11
Rot. Bonds6

About N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide

N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide (PubChem CID 102922718) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide
PubChem CID102922718
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC NameN-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide
SMILESCCCCN(CCBr)C(=O)c1cncnc1
InChIInChI=1S/C11H16BrN3O/c1-2-3-5-15(6-4-12)11(16)10-7-13-9-14-8-10/h7-9H,2-6H2,1H3
InChIKeyRTVNICKJKNVTQB-UHFFFAOYSA-N
XLogP2.11
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-N-butylpyrimidine-5-carboxamide
CID 102922881
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 107492513
N-(2-bromoethyl)-N-butylquinoxaline-6-carboxamide
CID 80659192
N-butyl-N-propylpyridine-3-carboxamide
CID 71107257
5-bromo-N,N-dihexylpyridine-3-carboxamide
CID 132587531
N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide
CID 80658700
N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide
CID 80662596
N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
CID 80658889
2-bromoethyl(butyl)carbamic acid
CID 87814426
N-(2-bromoethyl)-N-butylacetamide
CID 80659482
N-butyl-5-fluoro-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 115769637
methyl 2-[propyl(pyrimidine-5-carbonyl)amino]acetate
CID 104626674

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide (CID 102922718) is N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide is CCCCN(CCBr)C(=O)c1cncnc1.
What is the InChIKey of N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide?
The InChIKey is RTVNICKJKNVTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-2-3-5-15(6-4-12)11(16)10-7-13-9-14-8-10/h7-9H,2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide?
N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide has a molecular weight of 286.17 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide is sourced from PubChem (CID 102922718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).