3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione

C7H9N3O5 — CID 63801349

IUPAC3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(CCO)c1=O
InChIInChI=1S/C7H9N3O5/c1-8-4-5(10(14)15)6(12)9(2-3-11)7(8)13/h4,11H,2-3H2,1H3
InChIKeyHXLHGFWFLSTHRR-UHFFFAOYSA-N
MW215.16 g/mol
LogP-1.55
Rot. Bonds3

About 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione

3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 63801349) has the molecular formula C7H9N3O5 and a molecular weight of 215.16 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID63801349
Molecular FormulaC7H9N3O5
Molecular Weight215.16 g/mol
Exact Mass215.05
IUPAC Name3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(CCO)c1=O
InChIInChI=1S/C7H9N3O5/c1-8-4-5(10(14)15)6(12)9(2-3-11)7(8)13/h4,11H,2-3H2,1H3
InChIKeyHXLHGFWFLSTHRR-UHFFFAOYSA-N
XLogP-1.55
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801324
methyl 2-ethyl-4-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)but-2-enoate
CID 79022153
1-ethyl-3-[2-(2-hydroxyethoxy)ethyl]-5-nitropyrimidine-2,4-dione
CID 63798898
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 79765240
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 103057351
3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799747
3-(3-bromopropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801501
3-[(1S,2S)-2-hydroxycyclopentyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 102735166
2-(2-hydroxyethyl)-4-nitro-1H-pyrazol-3-one
CID 83816429
1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione
CID 63799076

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione (CID 63801349) is 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([N+](=O)[O-])c(=O)n(CCO)c1=O.
What is the InChIKey of 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is HXLHGFWFLSTHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5/c1-8-4-5(10(14)15)6(12)9(2-3-11)7(8)13/h4,11H,2-3H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione?
3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 215.16 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63801349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).