(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid

C14H15N3O5 — CID 1480723

IUPAC(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
SMILESCCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C1C
InChIInChI=1S/C14H15N3O5/c1-3-16-8(2)11(13(18)19)12(15-14(16)20)9-5-4-6-10(7-9)17(21)22/h4-7,12H,3H2,1-2H3,(H,15,20)(H,18,19)/t12-/m1/s1
InChIKeyAIUMKJHZJWOLOK-GFCCVEGCSA-N
MW305.29 g/mol
LogP2.04
Rot. Bonds4

About (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid

(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid (PubChem CID 1480723) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
PubChem CID1480723
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
SMILESCCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C1C
InChIInChI=1S/C14H15N3O5/c1-3-16-8(2)11(13(18)19)12(15-14(16)20)9-5-4-6-10(7-9)17(21)22/h4-7,12H,3H2,1-2H3,(H,15,20)(H,18,19)/t12-/m1/s1
InChIKeyAIUMKJHZJWOLOK-GFCCVEGCSA-N
XLogP2.04
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175
ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23987006
4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461670
5-acetyl-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 11737016
ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)acetamide
CID 83280069
methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
2-phenoxyethyl (6R)-3-ethyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167232

Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid (CID 1480723) is (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid is CCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C1C.
What is the InChIKey of (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The InChIKey is AIUMKJHZJWOLOK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-3-16-8(2)11(13(18)19)12(15-14(16)20)9-5-4-6-10(7-9)17(21)22/h4-7,12H,3H2,1-2H3,(H,15,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 1480723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).