benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C26H21N3O4 — CID 155566452

IUPACbenzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc3c(c2)OCO3)n2c(nc3ccccc32)N1
InChIInChI=1S/C26H21N3O4/c1-16-23(25(30)31-14-17-7-3-2-4-8-17)24(18-11-12-21-22(13-18)33-15-32-21)29-20-10-6-5-9-19(20)28-26(29)27-16/h2-13,24H,14-15H2,1H3,(H,27,28)
InChIKeyUNMFUUKJUSXOAH-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.80
Rot. Bonds4

About benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 155566452) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID155566452
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Namebenzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc3c(c2)OCO3)n2c(nc3ccccc32)N1
InChIInChI=1S/C26H21N3O4/c1-16-23(25(30)31-14-17-7-3-2-4-8-17)24(18-11-12-21-22(13-18)33-15-32-21)29-20-10-6-5-9-19(20)28-26(29)27-16/h2-13,24H,14-15H2,1H3,(H,27,28)
InChIKeyUNMFUUKJUSXOAH-UHFFFAOYSA-N
XLogP4.80
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 155566452) is benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc3c(c2)OCO3)n2c(nc3ccccc32)N1.
What is the InChIKey of benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is UNMFUUKJUSXOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-16-23(25(30)31-14-17-7-3-2-4-8-17)24(18-11-12-21-22(13-18)33-15-32-21)29-20-10-6-5-9-19(20)28-26(29)27-16/h2-13,24H,14-15H2,1H3,(H,27,28).
What are the key properties of benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,3-benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 155566452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).