(4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide

C18H15N5O4 — CID 135958148

IUPAC(4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc3ccccc3n21
InChIInChI=1S/C18H15N5O4/c1-10-8-11(23(26)27)6-7-12(10)19-17(25)15-9-16(24)21-18-20-13-4-2-3-5-14(13)22(15)18/h2-8,15H,9H2,1H3,(H,19,25)(H,20,21,24)/t15-/m0/s1
InChIKeyQTAIEOVYVRVYFW-HNNXBMFYSA-N
MW365.35 g/mol
LogP2.77
Rot. Bonds3

About (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide

(4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide (PubChem CID 135958148) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
PubChem CID135958148
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name(4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc3ccccc3n21
InChIInChI=1S/C18H15N5O4/c1-10-8-11(23(26)27)6-7-12(10)19-17(25)15-9-16(24)21-18-20-13-4-2-3-5-14(13)22(15)18/h2-8,15H,9H2,1H3,(H,19,25)(H,20,21,24)/t15-/m0/s1
InChIKeyQTAIEOVYVRVYFW-HNNXBMFYSA-N
XLogP2.77
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 135958091
(4R)-N-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 135557428
(4R)-N-(2-methoxy-5-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 136749539
(4R)-N-(4-acetamidophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide
CID 135682767
methyl 4-methoxy-3-[[(4S)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carbonyl]amino]benzoate
CID 136742049
(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
methyl 6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17067536
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
(4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707173
N-(2-methyl-4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080530
ethyl (4S)-6-methyl-4-[(2-methyl-4-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40771915

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide?
The IUPAC name of (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide (CID 135958148) is (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide.
What is the SMILES notation for (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide?
The canonical SMILES for (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc3ccccc3n21.
What is the InChIKey of (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide?
The InChIKey is QTAIEOVYVRVYFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-10-8-11(23(26)27)6-7-12(10)19-17(25)15-9-16(24)21-18-20-13-4-2-3-5-14(13)22(15)18/h2-8,15H,9H2,1H3,(H,19,25)(H,20,21,24)/t15-/m0/s1.
What are the key properties of (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide?
(4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide has a molecular weight of 365.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-methyl-4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-4-carboxamide is sourced from PubChem (CID 135958148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).