N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide

C12H18BrN3O — CID 106356037

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide
SMILESCC(C)(C)C(CCBr)NC(=O)c1cncnc1
InChIInChI=1S/C12H18BrN3O/c1-12(2,3)10(4-5-13)16-11(17)9-6-14-8-15-7-9/h6-8,10H,4-5H2,1-3H3,(H,16,17)
InChIKeyLPTSTTXQFFHRBQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.41
Rot. Bonds4

About N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide

N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide (PubChem CID 106356037) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide
PubChem CID106356037
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide
SMILESCC(C)(C)C(CCBr)NC(=O)c1cncnc1
InChIInChI=1S/C12H18BrN3O/c1-12(2,3)10(4-5-13)16-11(17)9-6-14-8-15-7-9/h6-8,10H,4-5H2,1-3H3,(H,16,17)
InChIKeyLPTSTTXQFFHRBQ-UHFFFAOYSA-N
XLogP2.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-4-methylpentan-3-yl)pyrimidine-5-carboxamide
CID 106355183
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide
CID 106356199
N-(1-bromo-4,4-dimethylpentan-3-yl)naphthalene-2-carboxamide
CID 106356124
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
CID 106355742
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-hydroxybenzamide
CID 106356170
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 106356098
N-(1-hydroxy-4-methylpentan-3-yl)pyrimidine-5-carboxamide
CID 104629427
N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106356245
N-(1-hydroxy-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922170
4-bromo-N-(1-bromo-4,4-dimethylpentan-3-yl)-2,6-difluorobenzamide
CID 106356219
N-(4-amino-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922915
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-hydroxy-2-methylbenzamide
CID 114178025

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide (CID 106356037) is N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide is CC(C)(C)C(CCBr)NC(=O)c1cncnc1.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide?
The InChIKey is LPTSTTXQFFHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-12(2,3)10(4-5-13)16-11(17)9-6-14-8-15-7-9/h6-8,10H,4-5H2,1-3H3,(H,16,17).
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 106356037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).