methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate

C26H22N4O3 — CID 2973894

IUPACmethyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C26H22N4O3/c1-16-22(24(31)28-19-8-4-3-5-9-19)23(17-12-14-18(15-13-17)25(32)33-2)30-21-11-7-6-10-20(21)29-26(30)27-16/h3-15,23H,1-2H3,(H,27,29)(H,28,31)
InChIKeyAQNWCORHMQGEQM-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.75
Rot. Bonds4

About methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate

methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate (PubChem CID 2973894) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate
PubChem CID2973894
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Namemethyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C26H22N4O3/c1-16-22(24(31)28-19-8-4-3-5-9-19)23(17-12-14-18(15-13-17)25(32)33-2)30-21-11-7-6-10-20(21)29-26(30)27-16/h3-15,23H,1-2H3,(H,27,29)(H,28,31)
InChIKeyAQNWCORHMQGEQM-UHFFFAOYSA-N
XLogP4.75
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate (CID 2973894) is methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate?
The InChIKey is AQNWCORHMQGEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-16-22(24(31)28-19-8-4-3-5-9-19)23(17-12-14-18(15-13-17)25(32)33-2)30-21-11-7-6-10-20(21)29-26(30)27-16/h3-15,23H,1-2H3,(H,27,29)(H,28,31).
What are the key properties of methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate?
methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate has a molecular weight of 438.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methyl-3-(phenylcarbamoyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate is sourced from PubChem (CID 2973894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).