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

C21H20N4O4 — CID 7343014

IUPACpropan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H20N4O4/c1-12(2)29-20(26)18-13(3)22-21-23-16-6-4-5-7-17(16)24(21)19(18)14-8-10-15(11-9-14)25(27)28/h4-12,19H,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyJGAUQBDIDDUXMY-LJQANCHMSA-N
MW392.42 g/mol
LogP4.18
Rot. Bonds4

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

propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7343014) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7343014
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namepropan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H20N4O4/c1-12(2)29-20(26)18-13(3)22-21-23-16-6-4-5-7-17(16)24(21)19(18)14-8-10-15(11-9-14)25(27)28/h4-12,19H,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyJGAUQBDIDDUXMY-LJQANCHMSA-N
XLogP4.18
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
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

propan-2-yl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4061621
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002
propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336839
propan-2-yl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336835
propan-2-yl (4S)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336834
cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 15999594
(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698710
(4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707260
propan-2-yl (4S)-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339150
propan-2-yl 4-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17067820
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7343014) is propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is JGAUQBDIDDUXMY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12(2)29-20(26)18-13(3)22-21-23-16-6-4-5-7-17(16)24(21)19(18)14-8-10-15(11-9-14)25(27)28/h4-12,19H,1-3H3,(H,22,23)/t19-/m1/s1.
What are the key properties of propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7343014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).