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

C23H25N3O2 — CID 92698642

IUPAC1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCCCCOc1cccc([C@@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C23H25N3O2/c1-4-5-13-28-18-10-8-9-17(14-18)22-21(16(3)27)15(2)24-23-25-19-11-6-7-12-20(19)26(22)23/h6-12,14,22H,4-5,13H2,1-3H3,(H,24,25)/t22-/m1/s1
InChIKeyAXJFJLTXSCASKF-JOCHJYFZSA-N
MW375.47 g/mol
LogP5.09
Rot. Bonds6

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

1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (PubChem CID 92698642) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
PubChem CID92698642
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCCCCOc1cccc([C@@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C23H25N3O2/c1-4-5-13-28-18-10-8-9-17(14-18)22-21(16(3)27)15(2)24-23-25-19-11-6-7-12-20(19)26(22)23/h6-12,14,22H,4-5,13H2,1-3H3,(H,24,25)/t22-/m1/s1
InChIKeyAXJFJLTXSCASKF-JOCHJYFZSA-N
XLogP5.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035552
2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695372
1-[(4S)-4-(4-butoxy-3-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698637
1-[4-(4-butoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035545
ethyl (4S)-4-(3-butoxyphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695368
2-methoxyethyl 4-(4-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228296
(4S)-4-(3-methoxyphenyl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714791
butyl (4S)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634073
butyl (4R)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634072
[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
CID 1267525
heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189163
1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16652819

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The IUPAC name of 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (CID 92698642) is 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is CCCCOc1cccc([C@@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)c1.
What is the InChIKey of 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The InChIKey is AXJFJLTXSCASKF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-4-5-13-28-18-10-8-9-17(14-18)22-21(16(3)27)15(2)24-23-25-19-11-6-7-12-20(19)26(22)23/h6-12,14,22H,4-5,13H2,1-3H3,(H,24,25)/t22-/m1/s1.
What are the key properties of 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone has a molecular weight of 375.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is sourced from PubChem (CID 92698642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).