ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H27N3O4 — CID 17228307

IUPACethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCC)=C(C)Nc3nc4ccccc4n32)cc1OC
InChIInChI=1S/C24H27N3O4/c1-5-13-31-19-12-11-16(14-20(19)29-4)22-21(23(28)30-6-2)15(3)25-24-26-17-9-7-8-10-18(17)27(22)24/h7-12,14,22H,5-6,13H2,1-4H3,(H,25,26)
InChIKeySMIFGJPNYXADPG-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.69
Rot. Bonds7

About ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17228307) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17228307
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCC)=C(C)Nc3nc4ccccc4n32)cc1OC
InChIInChI=1S/C24H27N3O4/c1-5-13-31-19-12-11-16(14-20(19)29-4)22-21(23(28)30-6-2)15(3)25-24-26-17-9-7-8-10-18(17)27(22)24/h7-12,14,22H,5-6,13H2,1-4H3,(H,25,26)
InChIKeySMIFGJPNYXADPG-UHFFFAOYSA-N
XLogP4.69
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
prop-2-enyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228310
ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693912
prop-2-enyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228301
prop-2-enyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101195
prop-2-enyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101193
1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035545
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
prop-2-enyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29109228
ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7306267
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888605

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17228307) is ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCOc1ccc(C2C(C(=O)OCC)=C(C)Nc3nc4ccccc4n32)cc1OC.
What is the InChIKey of ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is SMIFGJPNYXADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-13-31-19-12-11-16(14-20(19)29-4)22-21(23(28)30-6-2)15(3)25-24-26-17-9-7-8-10-18(17)27(22)24/h7-12,14,22H,5-6,13H2,1-4H3,(H,25,26).
What are the key properties of ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17228307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).