4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane

C19H24FN3O2 — CID 167597464

IUPAC4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane
SMILESC.C.Cc1nc(N[C@H](C)c2ccc(F)cc2)c2cc(O)c(O)cc2n1
InChIInChI=1S/C17H16FN3O2.2CH4/c1-9(11-3-5-12(18)6-4-11)19-17-13-7-15(22)16(23)8-14(13)20-10(2)21-17;;/h3-9,22-23H,1-2H3,(H,19,20,21);2*1H4/t9-;;/m1../s1
InChIKeyJGSWPKPARDHIRM-KLQYNRQASA-N
MW345.42 g/mol
LogP4.93
Rot. Bonds3

About 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane

4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane (PubChem CID 167597464) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane.

Molecular Properties

Compound Name4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane
PubChem CID167597464
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane
SMILESC.C.Cc1nc(N[C@H](C)c2ccc(F)cc2)c2cc(O)c(O)cc2n1
InChIInChI=1S/C17H16FN3O2.2CH4/c1-9(11-3-5-12(18)6-4-11)19-17-13-7-15(22)16(23)8-14(13)20-10(2)21-17;;/h3-9,22-23H,1-2H3,(H,19,20,21);2*1H4/t9-;;/m1../s1
InChIKeyJGSWPKPARDHIRM-KLQYNRQASA-N
XLogP4.93
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.93
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-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane?
The IUPAC name of 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane (CID 167597464) is 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane.
What is the SMILES notation for 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane?
The canonical SMILES for 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane is C.C.Cc1nc(N[C@H](C)c2ccc(F)cc2)c2cc(O)c(O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane?
The InChIKey is JGSWPKPARDHIRM-KLQYNRQASA-N. The full InChI is InChI=1S/C17H16FN3O2.2CH4/c1-9(11-3-5-12(18)6-4-11)19-17-13-7-15(22)16(23)8-14(13)20-10(2)21-17;;/h3-9,22-23H,1-2H3,(H,19,20,21);2*1H4/t9-;;/m1../s1.
What are the key properties of 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane?
4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane has a molecular weight of 345.42 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane is sourced from PubChem (CID 167597464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).