hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

C6H6N2O5 — CID 141245679

IUPAChydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(OCO)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H6N2O5/c9-2-13-5(11)3-1-7-6(12)8-4(3)10/h1,9H,2H2,(H2,7,8,10,12)
InChIKeySFQZXOPQJNAXAS-UHFFFAOYSA-N
MW186.12 g/mol
LogP-1.83
Rot. Bonds2

About hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 141245679) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID141245679
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Namehydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(OCO)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H6N2O5/c9-2-13-5(11)3-1-7-6(12)8-4(3)10/h1,9H,2H2,(H2,7,8,10,12)
InChIKeySFQZXOPQJNAXAS-UHFFFAOYSA-N
XLogP-1.83
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 12848800
(2-oxo-2-piperidin-1-ylethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2104794
2,4-dioxo-1H-pyrimidine-5-carbonyl iodide
CID 135171307
ethyl 6-amino-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 67784776
5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione
CID 45080865
2,4-dioxo-1H-pyrimidine-5-carbothioic S-acid;silver
CID 162262036
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23933463
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 25047160
lithium;2,4-dioxo-1H-pyrimidine-5-carboxylate;hydrate
CID 139189490
N-(2-aminoethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 60965324
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23939647
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23850851

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 141245679) is hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(OCO)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is SFQZXOPQJNAXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c9-2-13-5(11)3-1-7-6(12)8-4(3)10/h1,9H,2H2,(H2,7,8,10,12).
What are the key properties of hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 186.12 g/mol, XLogP of -1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 141245679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).