1H-pyrimidine-2,2-diol

C4H6N2O2 — CID 66765439

IUPAC1H-pyrimidine-2,2-diol
SMILESOC1(O)N=CC=CN1
InChIInChI=1S/C4H6N2O2/c7-4(8)5-2-1-3-6-4/h1-3,5,7-8H
InChIKeyGWKQHIUEXQVIIZ-UHFFFAOYSA-N
MW114.10 g/mol
LogP-1.23
Rot. Bonds

About 1H-pyrimidine-2,2-diol

1H-pyrimidine-2,2-diol (PubChem CID 66765439) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 1H-pyrimidine-2,2-diol.

Molecular Properties

Compound Name1H-pyrimidine-2,2-diol
PubChem CID66765439
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name1H-pyrimidine-2,2-diol
SMILESOC1(O)N=CC=CN1
InChIInChI=1S/C4H6N2O2/c7-4(8)5-2-1-3-6-4/h1-3,5,7-8H
InChIKeyGWKQHIUEXQVIIZ-UHFFFAOYSA-N
XLogP-1.23
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrimidine-2,2-diol?
The IUPAC name of 1H-pyrimidine-2,2-diol (CID 66765439) is 1H-pyrimidine-2,2-diol.
What is the SMILES notation for 1H-pyrimidine-2,2-diol?
The canonical SMILES for 1H-pyrimidine-2,2-diol is OC1(O)N=CC=CN1.
What is the InChIKey of 1H-pyrimidine-2,2-diol?
The InChIKey is GWKQHIUEXQVIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c7-4(8)5-2-1-3-6-4/h1-3,5,7-8H.
What are the key properties of 1H-pyrimidine-2,2-diol?
1H-pyrimidine-2,2-diol has a molecular weight of 114.10 g/mol, XLogP of -1.23, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidine-2,2-diol is sourced from PubChem (CID 66765439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).