cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H24N4O4 — CID 15999594

IUPACcyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H24N4O4/c1-15-21(23(29)32-18-7-3-2-4-8-18)22(16-11-13-17(14-12-16)28(30)31)27-20-10-6-5-9-19(20)26-24(27)25-15/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H,25,26)
InChIKeySLUBAAUULMJWRL-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.11
Rot. Bonds4

About cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 15999594) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID15999594
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namecyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H24N4O4/c1-15-21(23(29)32-18-7-3-2-4-8-18)22(16-11-13-17(14-12-16)28(30)31)27-20-10-6-5-9-19(20)26-24(27)25-15/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H,25,26)
InChIKeySLUBAAUULMJWRL-UHFFFAOYSA-N
XLogP5.11
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 15999594) is cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is SLUBAAUULMJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15-21(23(29)32-18-7-3-2-4-8-18)22(16-11-13-17(14-12-16)28(30)31)27-20-10-6-5-9-19(20)26-24(27)25-15/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H,25,26).
What are the key properties of cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 15999594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).