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'}

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Related Compounds

(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858
ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339110
4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid
CID 137305356
propan-2-yl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4061621
(12S)-3,3-dimethyl-12-(3-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 41042312
cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22426040
(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407062
(4S)-4-(3-methoxyphenyl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714791
(4S)-N-(2,4-dimethylphenyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51406990
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002
methyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 982817
(4S)-4-(3-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7342944

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).