ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C15H16N4O6 — CID 14801733

IUPACethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(N)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6/c1-3-25-13(20)11-8(2)17-15(22)18(14(16)21)12(11)9-5-4-6-10(7-9)19(23)24/h4-7,12H,3H2,1-2H3,(H2,16,21)(H,17,22)
InChIKeyNGEFFDYYNIRRME-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.58
Rot. Bonds4

About ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14801733) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14801733
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Nameethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(N)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6/c1-3-25-13(20)11-8(2)17-15(22)18(14(16)21)12(11)9-5-4-6-10(7-9)19(23)24/h4-7,12H,3H2,1-2H3,(H2,16,21)(H,17,22)
InChIKeyNGEFFDYYNIRRME-UHFFFAOYSA-N
XLogP1.58
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 14801733) is ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N(C(N)=O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NGEFFDYYNIRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-3-25-13(20)11-8(2)17-15(22)18(14(16)21)12(11)9-5-4-6-10(7-9)19(23)24/h4-7,12H,3H2,1-2H3,(H2,16,21)(H,17,22).
What are the key properties of ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14801733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).