4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid

C18H15N3O2 — CID 137305356

IUPAC4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid
SMILESCc1cccc(C2C=C(C(=O)O)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C18H15N3O2/c1-11-5-4-6-12(9-11)16-10-14(17(22)23)20-18-19-13-7-2-3-8-15(13)21(16)18/h2-10,16H,1H3,(H,19,20)(H,22,23)
InChIKeyVWCFYXLJXZRZRC-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.33
Rot. Bonds2

About 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid

4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid (PubChem CID 137305356) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid
PubChem CID137305356
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid
SMILESCc1cccc(C2C=C(C(=O)O)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C18H15N3O2/c1-11-5-4-6-12(9-11)16-10-14(17(22)23)20-18-19-13-7-2-3-8-15(13)21(16)18/h2-10,16H,1H3,(H,19,20)(H,22,23)
InChIKeyVWCFYXLJXZRZRC-UHFFFAOYSA-N
XLogP3.33
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763736
ethyl 4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616400
(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858
(2S,4R)-4-(3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671486
cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22426040
ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339110
2-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3851461
N-methyl-4-(3-methylphenyl)-3-nitro-1,4-dihydropyrimido[1,2-a]benzimidazol-2-amine
CID 177454584
[(4S)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 41339798
1-[4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16585365
[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
CID 1267525
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid?
The IUPAC name of 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid (CID 137305356) is 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid?
The canonical SMILES for 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid is Cc1cccc(C2C=C(C(=O)O)Nc3nc4ccccc4n32)c1.
What is the InChIKey of 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid?
The InChIKey is VWCFYXLJXZRZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-11-5-4-6-12(9-11)16-10-14(17(22)23)20-18-19-13-7-2-3-8-15(13)21(16)18/h2-10,16H,1H3,(H,19,20)(H,22,23).
What are the key properties of 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid?
4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid has a molecular weight of 305.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-2-carboxylic acid is sourced from PubChem (CID 137305356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).