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

C18H20N6O2 — CID 22538897

IUPAC6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC2CCCCCC2)ncnc1-n1cnc2ccccc21
InChIInChI=1S/C18H20N6O2/c25-24(26)16-17(22-13-7-3-1-2-4-8-13)19-11-20-18(16)23-12-21-14-9-5-6-10-15(14)23/h5-6,9-13H,1-4,7-8H2,(H,19,20,22)
InChIKeyAZCPVHMYZWZQJR-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.86
Rot. Bonds4

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

6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine (PubChem CID 22538897) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine
PubChem CID22538897
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC2CCCCCC2)ncnc1-n1cnc2ccccc21
InChIInChI=1S/C18H20N6O2/c25-24(26)16-17(22-13-7-3-1-2-4-8-13)19-11-20-18(16)23-12-21-14-9-5-6-10-15(14)23/h5-6,9-13H,1-4,7-8H2,(H,19,20,22)
InChIKeyAZCPVHMYZWZQJR-UHFFFAOYSA-N
XLogP3.86
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.86
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'}

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Related Compounds

6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535069
6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22537961
6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529153
6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486656
4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539102
N-cyclohexyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23487672
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
CID 22003868
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 23491131
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine (CID 22538897) is 6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NC2CCCCCC2)ncnc1-n1cnc2ccccc21.
What is the InChIKey of 6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine?
The InChIKey is AZCPVHMYZWZQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-24(26)16-17(22-13-7-3-1-2-4-8-13)19-11-20-18(16)23-12-21-14-9-5-6-10-15(14)23/h5-6,9-13H,1-4,7-8H2,(H,19,20,22).
What are the key properties of 6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine?
6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine has a molecular weight of 352.40 g/mol, XLogP of 3.86, 4 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-cycloheptyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).