1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione

C8H11N3O6 — CID 11521609

IUPAC1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)[nH]c(=O)n1COCCO
InChIInChI=1S/C8H11N3O6/c1-5-6(11(15)16)7(13)9-8(14)10(5)4-17-3-2-12/h12H,2-4H2,1H3,(H,9,13,14)
InChIKeyYSFNOBGKNSKLBW-UHFFFAOYSA-N
MW245.19 g/mol
LogP-1.28
Rot. Bonds5

About 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione

1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 11521609) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione
PubChem CID11521609
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)[nH]c(=O)n1COCCO
InChIInChI=1S/C8H11N3O6/c1-5-6(11(15)16)7(13)9-8(14)10(5)4-17-3-2-12/h12H,2-4H2,1H3,(H,9,13,14)
InChIKeyYSFNOBGKNSKLBW-UHFFFAOYSA-N
XLogP-1.28
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione (CID 11521609) is 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione is Cc1c([N+](=O)[O-])c(=O)[nH]c(=O)n1COCCO.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is YSFNOBGKNSKLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6/c1-5-6(11(15)16)7(13)9-8(14)10(5)4-17-3-2-12/h12H,2-4H2,1H3,(H,9,13,14).
What are the key properties of 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione?
1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 245.19 g/mol, XLogP of -1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 11521609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).