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

C18H22N4O6 — CID 14801750

IUPACpropan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O6/c1-5-19-17(24)21-15(12-7-6-8-13(9-12)22(26)27)14(11(4)20-18(21)25)16(23)28-10(2)3/h6-10,15H,5H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyDZEHOACOQBAKNP-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.62
Rot. Bonds5

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

propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14801750) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14801750
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Namepropan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O6/c1-5-19-17(24)21-15(12-7-6-8-13(9-12)22(26)27)14(11(4)20-18(21)25)16(23)28-10(2)3/h6-10,15H,5H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyDZEHOACOQBAKNP-UHFFFAOYSA-N
XLogP2.62
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.62
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

Ethyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2787683
5-(Ethoxycarbonyl)-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one
CID 603061
[(E)-hept-2-enyl] 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44413322
Prop-2-en-1-yl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 623634
6-ME-4-(3-Nitro-PH)-2-oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2794050
Cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854569
ethyl 6-(2,3-dihydro-1H-indol-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2978593
propan-2-yl (4R)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11371892
2-Amino-4-methyl-6-(3-nitrophenyl)-1,5(6H)-pyrimidinedicarboxylic acid, diethyl ester
CID 13957269
Diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 14788038
Ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 14788046
Propan-2-yl 6-methyl-3-(methylcarbamoyl)-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 14801732

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 14801750) is propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCNC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is DZEHOACOQBAKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-5-19-17(24)21-15(12-7-6-8-13(9-12)22(26)27)14(11(4)20-18(21)25)16(23)28-10(2)3/h6-10,15H,5H2,1-4H3,(H,19,24)(H,20,25).
What are the key properties of propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(ethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14801750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).