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

C21H18N4O — CID 92695395

IUPAC1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C21H18N4O/c1-12-19(13(2)26)20(15-11-22-16-8-4-3-7-14(15)16)25-18-10-6-5-9-17(18)24-21(25)23-12/h3-11,20,22H,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyHLIMYTNSCJBGGU-HXUWFJFHSA-N
MW342.40 g/mol
LogP4.40
Rot. Bonds2

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

1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (PubChem CID 92695395) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
PubChem CID92695395
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C21H18N4O/c1-12-19(13(2)26)20(15-11-22-16-8-4-3-7-14(15)16)25-18-10-6-5-9-17(18)24-21(25)23-12/h3-11,20,22H,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyHLIMYTNSCJBGGU-HXUWFJFHSA-N
XLogP4.40
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92695415
ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17355122
1-[4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16585365
1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16652819
4-(1H-indol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4874723
1-[(4S)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 42536732
2-methoxyethyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343026
ethyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4860234
ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307565
prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101122
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342790
12-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 18884616

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The IUPAC name of 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone (CID 92695395) is 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
The InChIKey is HLIMYTNSCJBGGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18N4O/c1-12-19(13(2)26)20(15-11-22-16-8-4-3-7-14(15)16)25-18-10-6-5-9-17(18)24-21(25)23-12/h3-11,20,22H,1-2H3,(H,23,24)/t20-/m1/s1.
What are the key properties of 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone?
1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone has a molecular weight of 342.40 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(1H-indol-3-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone is sourced from PubChem (CID 92695395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).