4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol

C12H10N6O2 — CID 135610083

IUPAC4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol
SMILESNc1nc(N)c2ncc(-c3ccc(O)c(O)c3)nc2n1
InChIInChI=1S/C12H10N6O2/c13-10-9-11(18-12(14)17-10)16-6(4-15-9)5-1-2-7(19)8(20)3-5/h1-4,19-20H,(H4,13,14,16,17,18)
InChIKeyUSBFGEGDJQLDEG-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.66
Rot. Bonds1

About 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol

4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol (PubChem CID 135610083) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol
PubChem CID135610083
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol
SMILESNc1nc(N)c2ncc(-c3ccc(O)c(O)c3)nc2n1
InChIInChI=1S/C12H10N6O2/c13-10-9-11(18-12(14)17-10)16-6(4-15-9)5-1-2-7(19)8(20)3-5/h1-4,19-20H,(H4,13,14,16,17,18)
InChIKeyUSBFGEGDJQLDEG-UHFFFAOYSA-N
XLogP0.66
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2,4-diaminopteridin-7-yl)benzene-1,2-diol?
The IUPAC name of 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol (CID 135610083) is 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol is Nc1nc(N)c2ncc(-c3ccc(O)c(O)c3)nc2n1.
What is the InChIKey of 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol?
The InChIKey is USBFGEGDJQLDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c13-10-9-11(18-12(14)17-10)16-6(4-15-9)5-1-2-7(19)8(20)3-5/h1-4,19-20H,(H4,13,14,16,17,18).
What are the key properties of 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol?
4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol has a molecular weight of 270.25 g/mol, XLogP of 0.66, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diaminopteridin-7-yl)benzene-1,2-diol is sourced from PubChem (CID 135610083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).