[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C23H22N4O5 — CID 982826

IUPAC[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])n2c(nc3ccccc32)N1
InChIInChI=1S/C23H22N4O5/c1-14-20(22(28)32-13-15-7-6-12-31-15)21(16-8-2-4-10-18(16)27(29)30)26-19-11-5-3-9-17(19)25-23(26)24-14/h2-5,8-11,15,21H,6-7,12-13H2,1H3,(H,24,25)/t15-,21-/m0/s1
InChIKeyVEGCMRRTCKDGEJ-BTYIYWSLSA-N
MW434.45 g/mol
LogP3.96
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 982826) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID982826
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])n2c(nc3ccccc32)N1
InChIInChI=1S/C23H22N4O5/c1-14-20(22(28)32-13-15-7-6-12-31-15)21(16-8-2-4-10-18(16)27(29)30)26-19-11-5-3-9-17(19)25-23(26)24-14/h2-5,8-11,15,21H,6-7,12-13H2,1H3,(H,24,25)/t15-,21-/m0/s1
InChIKeyVEGCMRRTCKDGEJ-BTYIYWSLSA-N
XLogP3.96
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318930
methyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 982817
oxolan-2-ylmethyl 8-carbamoyl-2-methyl-4-(2-nitrophenyl)-1,4-dihydroimidazo[1,5-a]pyrimidine-3-carboxylate
CID 5064357
octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 46245685
oxolan-2-ylmethyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312542
(4S)-N-(2,4-dimethylphenyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51406990
2-methoxyethyl (4S)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339168
ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307565
[(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659834
2-methoxyethyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343026
prop-2-enyl 4-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228278
cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 15999594

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 982826) is [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])n2c(nc3ccccc32)N1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is VEGCMRRTCKDGEJ-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-14-20(22(28)32-13-15-7-6-12-31-15)21(16-8-2-4-10-18(16)27(29)30)26-19-11-5-3-9-17(19)25-23(26)24-14/h2-5,8-11,15,21H,6-7,12-13H2,1H3,(H,24,25)/t15-,21-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 982826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).