1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone

C22H23N3O4 — CID 16652819

IUPAC1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCOc1cc(C2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc(OC)c1OC
InChIInChI=1S/C22H23N3O4/c1-12-19(13(2)26)20(14-10-17(27-3)21(29-5)18(11-14)28-4)25-16-9-7-6-8-15(16)24-22(25)23-12/h6-11,20H,1-5H3,(H,23,24)
InChIKeyKQTWUMGPCCWJSA-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.94
Rot. Bonds5

About 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone

1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (PubChem CID 16652819) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
PubChem CID16652819
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCOc1cc(C2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc(OC)c1OC
InChIInChI=1S/C22H23N3O4/c1-12-19(13(2)26)20(14-10-17(27-3)21(29-5)18(11-14)28-4)25-16-9-7-6-8-15(16)24-22(25)23-12/h6-11,20H,1-5H3,(H,23,24)
InChIKeyKQTWUMGPCCWJSA-UHFFFAOYSA-N
XLogP3.94
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (CID 16652819) is 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is COc1cc(C2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc(OC)c1OC.
What is the InChIKey of 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The InChIKey is KQTWUMGPCCWJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-12-19(13(2)26)20(14-10-17(27-3)21(29-5)18(11-14)28-4)25-16-9-7-6-8-15(16)24-22(25)23-12/h6-11,20H,1-5H3,(H,23,24).
What are the key properties of 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone has a molecular weight of 393.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is sourced from PubChem (CID 16652819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).