4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol

C15H17N3O2 — CID 136889223

IUPAC4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol
SMILESCNC1CCCc2nc(-c3ccc(O)c(O)c3)ncc21
InChIInChI=1S/C15H17N3O2/c1-16-11-3-2-4-12-10(11)8-17-15(18-12)9-5-6-13(19)14(20)7-9/h5-8,11,16,19-20H,2-4H2,1H3
InChIKeyAGVQWXNORQBIHE-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.15
Rot. Bonds2

About 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol

4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol (PubChem CID 136889223) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol
PubChem CID136889223
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol
SMILESCNC1CCCc2nc(-c3ccc(O)c(O)c3)ncc21
InChIInChI=1S/C15H17N3O2/c1-16-11-3-2-4-12-10(11)8-17-15(18-12)9-5-6-13(19)14(20)7-9/h5-8,11,16,19-20H,2-4H2,1H3
InChIKeyAGVQWXNORQBIHE-UHFFFAOYSA-N
XLogP2.15
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.15
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-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol (CID 136889223) is 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol is CNC1CCCc2nc(-c3ccc(O)c(O)c3)ncc21.
What is the InChIKey of 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol?
The InChIKey is AGVQWXNORQBIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-16-11-3-2-4-12-10(11)8-17-15(18-12)9-5-6-13(19)14(20)7-9/h5-8,11,16,19-20H,2-4H2,1H3.
What are the key properties of 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol?
4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol has a molecular weight of 271.32 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136889223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).