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

C22H23N3O5 — CID 4897080

IUPACmethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H23N3O5/c1-12-18(21(26)30-5)19(13-10-16(27-2)20(29-4)17(11-13)28-3)25-15-9-7-6-8-14(15)24-22(25)23-12/h6-11,19H,1-5H3,(H,23,24)
InChIKeyZQGGTDDDIJTIOE-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.52
Rot. Bonds5

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

methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 4897080) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID4897080
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namemethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H23N3O5/c1-12-18(21(26)30-5)19(13-10-16(27-2)20(29-4)17(11-13)28-3)25-15-9-7-6-8-14(15)24-22(25)23-12/h6-11,19H,1-5H3,(H,23,24)
InChIKeyZQGGTDDDIJTIOE-UHFFFAOYSA-N
XLogP3.52
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 4897080) is methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is COC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is ZQGGTDDDIJTIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-12-18(21(26)30-5)19(13-10-16(27-2)20(29-4)17(11-13)28-3)25-15-9-7-6-8-14(15)24-22(25)23-12/h6-11,19H,1-5H3,(H,23,24).
What are the key properties of methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 4897080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).