N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C32H25ClN4O4 — CID 5294676

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3C2c2ccc3oc4ccccc4c3c2)c(OC)cc1Cl
InChIInChI=1S/C32H25ClN4O4/c1-17-29(31(38)35-23-16-27(39-2)21(33)15-28(23)40-3)30(37-24-10-6-5-9-22(24)36-32(37)34-17)18-12-13-26-20(14-18)19-8-4-7-11-25(19)41-26/h4-16,30H,1-3H3,(H,34,36)(H,35,38)
InChIKeyUBUGPRBVPLQIDZ-UHFFFAOYSA-N
MW565.03 g/mol
LogP7.53
Rot. Bonds5

About N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 5294676) has the molecular formula C32H25ClN4O4 and a molecular weight of 565.03 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID5294676
Molecular FormulaC32H25ClN4O4
Molecular Weight565.03 g/mol
Exact Mass564.16
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3C2c2ccc3oc4ccccc4c3c2)c(OC)cc1Cl
InChIInChI=1S/C32H25ClN4O4/c1-17-29(31(38)35-23-16-27(39-2)21(33)15-28(23)40-3)30(37-24-10-6-5-9-22(24)36-32(37)34-17)18-12-13-26-20(14-18)19-8-4-7-11-25(19)41-26/h4-16,30H,1-3H3,(H,34,36)(H,35,38)
InChIKeyUBUGPRBVPLQIDZ-UHFFFAOYSA-N
XLogP7.53
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707285
(4S)-4-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 25287187
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407034
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002168
(4R)-N-(2-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709921
(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407062
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
(4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707290
4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 4656028
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
(4R)-N-(3-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707270
(4R)-N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 29157595

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 5294676) is N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3C2c2ccc3oc4ccccc4c3c2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is UBUGPRBVPLQIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O4/c1-17-29(31(38)35-23-16-27(39-2)21(33)15-28(23)40-3)30(37-24-10-6-5-9-22(24)36-32(37)34-17)18-12-13-26-20(14-18)19-8-4-7-11-25(19)41-26/h4-16,30H,1-3H3,(H,34,36)(H,35,38).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 565.03 g/mol, XLogP of 7.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-dibenzofuran-2-yl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 5294676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).