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

C24H27N3O3 — CID 17035545

IUPAC1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1OC
InChIInChI=1S/C24H27N3O3/c1-5-6-13-30-20-12-11-17(14-21(20)29-4)23-22(16(3)28)15(2)25-24-26-18-9-7-8-10-19(18)27(23)24/h7-12,14,23H,5-6,13H2,1-4H3,(H,25,26)
InChIKeyFMNSEEBZGHVGLK-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.10
Rot. Bonds7

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

1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (PubChem CID 17035545) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
PubChem CID17035545
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1OC
InChIInChI=1S/C24H27N3O3/c1-5-6-13-30-20-12-11-17(14-21(20)29-4)23-22(16(3)28)15(2)25-24-26-18-9-7-8-10-19(18)27(23)24/h7-12,14,23H,5-6,13H2,1-4H3,(H,25,26)
InChIKeyFMNSEEBZGHVGLK-UHFFFAOYSA-N
XLogP5.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-4-(4-butoxy-3-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698637
ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228307
1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698642
1-[4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035552
1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 42536732
1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16652819
prop-2-enyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228310
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
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 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228301
prop-2-enyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101193
ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693912

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The IUPAC name of 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (CID 17035545) is 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is CCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1OC.
What is the InChIKey of 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The InChIKey is FMNSEEBZGHVGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-6-13-30-20-12-11-17(14-21(20)29-4)23-22(16(3)28)15(2)25-24-26-18-9-7-8-10-19(18)27(23)24/h7-12,14,23H,5-6,13H2,1-4H3,(H,25,26).
What are the key properties of 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone has a molecular weight of 405.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is sourced from PubChem (CID 17035545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).