(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C25H21N5O4 — CID 51407062

IUPAC(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N5O4/c1-15-22(24(31)27-19-11-4-6-13-21(19)34-2)23(16-8-7-9-17(14-16)30(32)33)29-20-12-5-3-10-18(20)28-25(29)26-15/h3-14,23H,1-2H3,(H,26,28)(H,27,31)/t23-/m0/s1
InChIKeyTYCRYVUSDDLZGB-QHCPKHFHSA-N
MW455.47 g/mol
LogP4.88
Rot. Bonds5

About (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 51407062) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID51407062
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N5O4/c1-15-22(24(31)27-19-11-4-6-13-21(19)34-2)23(16-8-7-9-17(14-16)30(32)33)29-20-12-5-3-10-18(20)28-25(29)26-15/h3-14,23H,1-2H3,(H,26,28)(H,27,31)/t23-/m0/s1
InChIKeyTYCRYVUSDDLZGB-QHCPKHFHSA-N
XLogP4.88
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407034
2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135841013
propan-2-yl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4061621
N-(2-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676870
(4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707290
(4S)-N-(2-ethoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709934
(4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407050
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002
(4S)-4-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 25287187
N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135739921
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002168
(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698710

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 51407062) is (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is TYCRYVUSDDLZGB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-15-22(24(31)27-19-11-4-6-13-21(19)34-2)23(16-8-7-9-17(14-16)30(32)33)29-20-12-5-3-10-18(20)28-25(29)26-15/h3-14,23H,1-2H3,(H,26,28)(H,27,31)/t23-/m0/s1.
What are the key properties of (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 51407062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).