heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C27H33N3O4 — CID 22425854

IUPACheptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1OC
InChIInChI=1S/C27H33N3O4/c1-5-6-7-8-11-17-34-26(31)23-18(2)28-27-29-20-14-9-10-15-21(20)30(27)24(23)19-13-12-16-22(32-3)25(19)33-4/h9-10,12-16,24H,5-8,11,17H2,1-4H3,(H,28,29)
InChIKeyWMQIQFIRUDCFBD-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.86
Rot. Bonds10

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

heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 22425854) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameheptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID22425854
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameheptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1OC
InChIInChI=1S/C27H33N3O4/c1-5-6-7-8-11-17-34-26(31)23-18(2)28-27-29-20-14-9-10-15-21(20)30(27)24(23)19-13-12-16-22(32-3)25(19)33-4/h9-10,12-16,24H,5-8,11,17H2,1-4H3,(H,28,29)
InChIKeyWMQIQFIRUDCFBD-UHFFFAOYSA-N
XLogP5.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342790
heptyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425851
octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 46245685
4-(2,3-dimethoxyphenyl)-N,N,2-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 20969199
octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719849
2-methoxyethyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343026
heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189177
heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189163
ethyl (4R)-2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342786
ethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4886385
heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189223
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41339809

Frequently Asked Questions

What is the IUPAC name of heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 22425854) is heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1OC.
What is the InChIKey of heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is WMQIQFIRUDCFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-5-6-7-8-11-17-34-26(31)23-18(2)28-27-29-20-14-9-10-15-21(20)30(27)24(23)19-13-12-16-22(32-3)25(19)33-4/h9-10,12-16,24H,5-8,11,17H2,1-4H3,(H,28,29).
What are the key properties of heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 22425854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).