methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate

C20H18N4O5 — CID 136742049

IUPACmethyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C20H18N4O5/c1-28-16-8-7-11(19(27)29-2)9-13(16)21-18(26)15-10-17(25)23-20-22-12-5-3-4-6-14(12)24(15)20/h3-9,15H,10H2,1-2H3,(H,21,26)(H,22,23,25)/t15-/m0/s1
InChIKeyRQELUMPBBNWPMX-HNNXBMFYSA-N
MW394.39 g/mol
LogP2.35
Rot. Bonds4

About methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate

methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate (PubChem CID 136742049) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate
PubChem CID136742049
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Namemethyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C20H18N4O5/c1-28-16-8-7-11(19(27)29-2)9-13(16)21-18(26)15-10-17(25)23-20-22-12-5-3-4-6-14(12)24(15)20/h3-9,15H,10H2,1-2H3,(H,21,26)(H,22,23,25)/t15-/m0/s1
InChIKeyRQELUMPBBNWPMX-HNNXBMFYSA-N
XLogP2.35
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

(4R)-N-(2-methoxy-5-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 136749539
(4R)-N-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 135557428
(4R)-N-(2-chloro-4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 135958091
(4R)-N-(4-acetamidophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 135682767
(4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 135958148
(7R)-N-(5-chloro-2-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938233
(4R)-2-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 136742051
N-cyclopentyl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 135636125
(7R)-N-(2-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135830439
(7R)-N-(2-methoxyphenyl)-2-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881632
N-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 2981207
(7R)-N-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136865734

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate (CID 136742049) is methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc4ccccc4n32)c1.
What is the InChIKey of methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate?
The InChIKey is RQELUMPBBNWPMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-28-16-8-7-11(19(27)29-2)9-13(16)21-18(26)15-10-17(25)23-20-22-12-5-3-4-6-14(12)24(15)20/h3-9,15H,10H2,1-2H3,(H,21,26)(H,22,23,25)/t15-/m0/s1.
What are the key properties of methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate?
methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate has a molecular weight of 394.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 136742049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).