[4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone

C26H23N3O3 — CID 3688611

IUPAC[4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
SMILESCOc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1
InChIInChI=1S/C26H23N3O3/c1-16-23(25(30)17-9-5-4-6-10-17)24(19-14-13-18(31-2)15-22(19)32-3)29-21-12-8-7-11-20(21)28-26(29)27-16/h4-15,24H,1-3H3,(H,27,28)
InChIKeyJQWFQKQZQDOHLD-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.23
Rot. Bonds5

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

[4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone (PubChem CID 3688611) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
PubChem CID3688611
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name[4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
SMILESCOc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1
InChIInChI=1S/C26H23N3O3/c1-16-23(25(30)17-9-5-4-6-10-17)24(19-14-13-18(31-2)15-22(19)32-3)29-21-12-8-7-11-20(21)28-26(29)27-16/h4-15,24H,1-3H3,(H,27,28)
InChIKeyJQWFQKQZQDOHLD-UHFFFAOYSA-N
XLogP5.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?
The IUPAC name of [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone (CID 3688611) is [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?
The canonical SMILES for [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone is COc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1.
What is the InChIKey of [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?
The InChIKey is JQWFQKQZQDOHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-16-23(25(30)17-9-5-4-6-10-17)24(19-14-13-18(31-2)15-22(19)32-3)29-21-12-8-7-11-20(21)28-26(29)27-16/h4-15,24H,1-3H3,(H,27,28).
What are the key properties of [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?
[4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone has a molecular weight of 425.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone is sourced from PubChem (CID 3688611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).