propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C18H22N4O6 — CID 14801730

IUPACpropan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)N(C)C)C(=O)N1
InChIInChI=1S/C18H22N4O6/c1-10(2)28-16(23)14-11(3)19-17(24)21(18(25)20(4)5)15(14)12-7-6-8-13(9-12)22(26)27/h6-10,15H,1-5H3,(H,19,24)
InChIKeyMYCQCVOMONBCIS-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.57
Rot. Bonds4

About propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14801730) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14801730
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Namepropan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)N(C)C)C(=O)N1
InChIInChI=1S/C18H22N4O6/c1-10(2)28-16(23)14-11(3)19-17(24)21(18(25)20(4)5)15(14)12-7-6-8-13(9-12)22(26)27/h6-10,15H,1-5H3,(H,19,24)
InChIKeyMYCQCVOMONBCIS-UHFFFAOYSA-N
XLogP2.57
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

propan-2-yl (4S)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801749
propan-2-yl (4R)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11371892
propan-2-yl 6-methyl-3-(methylcarbamoyl)-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801732
3-O-methyl 5-O-propan-2-yl (4R)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 71723314
propan-2-yl 3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11250220
propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11364867
propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11318519
propan-2-yl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4061621
propan-2-yl 6-methyl-3-[3-[methyl-(2-phenylmethoxyacetyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11364681
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 14801730) is propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)N(C)C)C(=O)N1.
What is the InChIKey of propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MYCQCVOMONBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-10(2)28-16(23)14-11(3)19-17(24)21(18(25)20(4)5)15(14)12-7-6-8-13(9-12)22(26)27/h6-10,15H,1-5H3,(H,19,24).
What are the key properties of propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14801730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).