[(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate

C24H28N4O5 — CID 14855119

IUPAC[(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)O[C@@H](C)CN(C)Cc2ccccc2)=C(C)N1
InChIInChI=1S/C24H28N4O5/c1-16(14-27(3)15-18-9-6-5-7-10-18)33-23(29)21-17(2)25-24(32-4)26-22(21)19-11-8-12-20(13-19)28(30)31/h5-13,16,22H,14-15H2,1-4H3,(H,25,26)/t16-,22?/m0/s1
InChIKeyIGUVOXUHZVTEFH-CISYCMJJSA-N
MW452.51 g/mol
LogP3.58
Rot. Bonds8

About [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate

[(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14855119) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14855119
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name[(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)O[C@@H](C)CN(C)Cc2ccccc2)=C(C)N1
InChIInChI=1S/C24H28N4O5/c1-16(14-27(3)15-18-9-6-5-7-10-18)33-23(29)21-17(2)25-24(32-4)26-22(21)19-11-8-12-20(13-19)28(30)31/h5-13,16,22H,14-15H2,1-4H3,(H,25,26)/t16-,22?/m0/s1
InChIKeyIGUVOXUHZVTEFH-CISYCMJJSA-N
XLogP3.58
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.58
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

5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride
CID 21154319
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
5-O-[2-[benzyl(methyl)amino]-1-pyridin-4-ylethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54287687
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765
[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70570479
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70485571
5-O-[2-[benzyl(trideuterio(113C)methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 131709073
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;ethyl acetate;hydrochloride
CID 175544551
butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 139622100
5-O-[2-[benzyl(trideuteriomethyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 71750994

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 14855119) is [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate is COC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)O[C@@H](C)CN(C)Cc2ccccc2)=C(C)N1.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is IGUVOXUHZVTEFH-CISYCMJJSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-16(14-27(3)15-18-9-6-5-7-10-18)33-23(29)21-17(2)25-24(32-4)26-22(21)19-11-8-12-20(13-19)28(30)31/h5-13,16,22H,14-15H2,1-4H3,(H,25,26)/t16-,22?/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
[(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14855119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).