3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol

C14H17N3O3 — CID 165362805

IUPAC3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol
SMILESCc1cc(CC(O)CO)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C14H17N3O3/c1-9-6-11(7-13(20)8-18)17-14(15-9)16-10-2-4-12(19)5-3-10/h2-6,13,18-20H,7-8H2,1H3,(H,15,16,17)
InChIKeyZZNKMAMJVMBHSI-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.13
Rot. Bonds5

About 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol

3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol (PubChem CID 165362805) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol
PubChem CID165362805
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol
SMILESCc1cc(CC(O)CO)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C14H17N3O3/c1-9-6-11(7-13(20)8-18)17-14(15-9)16-10-2-4-12(19)5-3-10/h2-6,13,18-20H,7-8H2,1H3,(H,15,16,17)
InChIKeyZZNKMAMJVMBHSI-UHFFFAOYSA-N
XLogP1.13
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol?
The IUPAC name of 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol (CID 165362805) is 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol?
The canonical SMILES for 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol is Cc1cc(CC(O)CO)nc(Nc2ccc(O)cc2)n1.
What is the InChIKey of 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol?
The InChIKey is ZZNKMAMJVMBHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-6-11(7-13(20)8-18)17-14(15-9)16-10-2-4-12(19)5-3-10/h2-6,13,18-20H,7-8H2,1H3,(H,15,16,17).
What are the key properties of 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol?
3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol has a molecular weight of 275.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyanilino)-6-methylpyrimidin-4-yl]propane-1,2-diol is sourced from PubChem (CID 165362805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).