4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol

C16H13N3O2 — CID 134138658

IUPAC4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol
SMILESNc1ncc(-c2ccc(O)c(O)c2)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O2/c17-16-18-9-12(11-6-7-13(20)14(21)8-11)15(19-16)10-4-2-1-3-5-10/h1-9,20-21H,(H2,17,18,19)
InChIKeyQMWYYSGDEGNNOR-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.80
Rot. Bonds2

About 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol

4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol (PubChem CID 134138658) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol
PubChem CID134138658
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol
SMILESNc1ncc(-c2ccc(O)c(O)c2)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O2/c17-16-18-9-12(11-6-7-13(20)14(21)8-11)15(19-16)10-4-2-1-3-5-10/h1-9,20-21H,(H2,17,18,19)
InChIKeyQMWYYSGDEGNNOR-UHFFFAOYSA-N
XLogP2.80
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol?
The IUPAC name of 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol (CID 134138658) is 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol is Nc1ncc(-c2ccc(O)c(O)c2)c(-c2ccccc2)n1.
What is the InChIKey of 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol?
The InChIKey is QMWYYSGDEGNNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-16-18-9-12(11-6-7-13(20)14(21)8-11)15(19-16)10-4-2-1-3-5-10/h1-9,20-21H,(H2,17,18,19).
What are the key properties of 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol?
4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol has a molecular weight of 279.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-phenylpyrimidin-5-yl)benzene-1,2-diol is sourced from PubChem (CID 134138658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).