6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine

C20H18N6O2 — CID 23486656

IUPAC6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCC(C)c1ccc(Nc2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N6O2/c1-13(2)14-7-9-15(10-8-14)24-19-18(26(27)28)20(22-11-21-19)25-12-23-16-5-3-4-6-17(16)25/h3-13H,1-2H3,(H,21,22,24)
InChIKeyWHACCPMDBBIINM-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.59
Rot. Bonds5

About 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine

6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine (PubChem CID 23486656) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
PubChem CID23486656
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCC(C)c1ccc(Nc2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N6O2/c1-13(2)14-7-9-15(10-8-14)24-19-18(26(27)28)20(22-11-21-19)25-12-23-16-5-3-4-6-17(16)25/h3-13H,1-2H3,(H,21,22,24)
InChIKeyWHACCPMDBBIINM-UHFFFAOYSA-N
XLogP4.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.59
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-(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
6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22537961
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486536
6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 22538897
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535069
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
6-(2-tert-butylhydrazinyl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486602
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
4-N-cycloheptyl-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486634
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486568

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine (CID 23486656) is 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine is CC(C)c1ccc(Nc2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The InChIKey is WHACCPMDBBIINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-13(2)14-7-9-15(10-8-14)24-19-18(26(27)28)20(22-11-21-19)25-12-23-16-5-3-4-6-17(16)25/h3-13H,1-2H3,(H,21,22,24).
What are the key properties of 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 374.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 23486656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).