6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine

C16H18N6O2 — CID 22537961

IUPAC6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CCNc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O2/c1-11(2)7-8-17-15-14(22(23)24)16(19-9-18-15)21-10-20-12-5-3-4-6-13(12)21/h3-6,9-11H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyPGUGAJQLFCMLLA-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.18
Rot. Bonds6

About 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine

6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine (PubChem CID 22537961) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
PubChem CID22537961
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CCNc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O2/c1-11(2)7-8-17-15-14(22(23)24)16(19-9-18-15)21-10-20-12-5-3-4-6-13(12)21/h3-6,9-11H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyPGUGAJQLFCMLLA-UHFFFAOYSA-N
XLogP3.18
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486656
6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 22538897
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535069
6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529153
4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539102
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22534558
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
6-(2,2-dimethylhydrazinyl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22528158
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537046
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine (CID 22537961) is 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine is CC(C)CCNc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The InChIKey is PGUGAJQLFCMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-11(2)7-8-17-15-14(22(23)24)16(19-9-18-15)21-10-20-12-5-3-4-6-13(12)21/h3-6,9-11H,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine has a molecular weight of 326.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).