N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine

C18H17N5O2 — CID 177454584

IUPACN-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine
SMILESCNC1=C([N+](=O)[O-])C(c2cccc(C)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C18H17N5O2/c1-11-6-5-7-12(10-11)15-16(23(24)25)17(19-2)21-18-20-13-8-3-4-9-14(13)22(15)18/h3-10,15,19H,1-2H3,(H,20,21)
InChIKeyOTXNXGHQYGERIF-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.02
Rot. Bonds3

About N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine

N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine (PubChem CID 177454584) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound NameN-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine
PubChem CID177454584
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC NameN-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine
SMILESCNC1=C([N+](=O)[O-])C(c2cccc(C)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C18H17N5O2/c1-11-6-5-7-12(10-11)15-16(23(24)25)17(19-2)21-18-20-13-8-3-4-9-14(13)22(15)18/h3-10,15,19H,1-2H3,(H,20,21)
InChIKeyOTXNXGHQYGERIF-UHFFFAOYSA-N
XLogP3.02
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine?
The IUPAC name of N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine (CID 177454584) is N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine?
The canonical SMILES for N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine is CNC1=C([N+](=O)[O-])C(c2cccc(C)c2)n2c(nc3ccccc32)N1.
What is the InChIKey of N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine?
The InChIKey is OTXNXGHQYGERIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-11-6-5-7-12(10-11)15-16(23(24)25)17(19-2)21-18-20-13-8-3-4-9-14(13)22(15)18/h3-10,15,19H,1-2H3,(H,20,21).
What are the key properties of N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine?
N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine has a molecular weight of 335.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 177454584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).