4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one

C18H14N4O3 — CID 135472155

IUPAC4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one
SMILESCc1c(Cc2cccc([N+](=O)[O-])c2)c(=O)[nH]c2nc3ccccc3n12
InChIInChI=1S/C18H14N4O3/c1-11-14(10-12-5-4-6-13(9-12)22(24)25)17(23)20-18-19-15-7-2-3-8-16(15)21(11)18/h2-9H,10H2,1H3,(H,19,20,23)
InChIKeyGCTWINBHSVTFGD-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.98
Rot. Bonds3

About 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one

4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one (PubChem CID 135472155) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one
PubChem CID135472155
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one
SMILESCc1c(Cc2cccc([N+](=O)[O-])c2)c(=O)[nH]c2nc3ccccc3n12
InChIInChI=1S/C18H14N4O3/c1-11-14(10-12-5-4-6-13(9-12)22(24)25)17(23)20-18-19-15-7-2-3-8-16(15)21(11)18/h2-9H,10H2,1H3,(H,19,20,23)
InChIKeyGCTWINBHSVTFGD-UHFFFAOYSA-N
XLogP2.98
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one?
The IUPAC name of 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one (CID 135472155) is 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one.
What is the SMILES notation for 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one?
The canonical SMILES for 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one is Cc1c(Cc2cccc([N+](=O)[O-])c2)c(=O)[nH]c2nc3ccccc3n12.
What is the InChIKey of 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one?
The InChIKey is GCTWINBHSVTFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-11-14(10-12-5-4-6-13(9-12)22(24)25)17(23)20-18-19-15-7-2-3-8-16(15)21(11)18/h2-9H,10H2,1H3,(H,19,20,23).
What are the key properties of 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one?
4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one has a molecular weight of 334.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one is sourced from PubChem (CID 135472155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).