5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione

C14H15N3O6 — CID 112720994

IUPAC5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCCOc1cc(Cc2c(C)[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H15N3O6/c1-3-23-11-6-8(5-10(12(11)18)17(21)22)4-9-7(2)15-14(20)16-13(9)19/h5-6,18H,3-4H2,1-2H3,(H2,15,16,19,20)
InChIKeyOEAYKYUCBKLWPX-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.97
Rot. Bonds5

About 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione

5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 112720994) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID112720994
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCCOc1cc(Cc2c(C)[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H15N3O6/c1-3-23-11-6-8(5-10(12(11)18)17(21)22)4-9-7(2)15-14(20)16-13(9)19/h5-6,18H,3-4H2,1-2H3,(H2,15,16,19,20)
InChIKeyOEAYKYUCBKLWPX-UHFFFAOYSA-N
XLogP0.97
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.97
H-Bond Donors ≤ 53
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

4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581
2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135752069
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
CID 135993701
5-[(3-bromo-4-hydroxyphenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 83952351
6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 112720693
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
(NZ)-N-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873760
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 136781156
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 112720994) is 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione is CCOc1cc(Cc2c(C)[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is OEAYKYUCBKLWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-3-23-11-6-8(5-10(12(11)18)17(21)22)4-9-7(2)15-14(20)16-13(9)19/h5-6,18H,3-4H2,1-2H3,(H2,15,16,19,20).
What are the key properties of 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione?
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 321.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 112720994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).