ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C20H19N3O2 — CID 3157895

IUPACethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1
InChIInChI=1S/C20H19N3O2/c1-3-25-19(24)17-13(2)21-20-22-15-11-7-8-12-16(15)23(20)18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,21,22)
InChIKeyHBGHEVXQPYEDCR-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.89
Rot. Bonds3

About ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 3157895) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID3157895
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Nameethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1
InChIInChI=1S/C20H19N3O2/c1-3-25-19(24)17-13(2)21-20-22-15-11-7-8-12-16(15)23(20)18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,21,22)
InChIKeyHBGHEVXQPYEDCR-UHFFFAOYSA-N
XLogP3.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 3157895) is ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is HBGHEVXQPYEDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-25-19(24)17-13(2)21-20-22-15-11-7-8-12-16(15)23(20)18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 3157895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).