(5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol

C9H10F3N3O — CID 97036555

IUPAC(5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol
SMILESNc1ncc2c(n1)C[C@H](C(F)(F)F)C[C@@H]2O
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)4-1-6-5(7(16)2-4)3-14-8(13)15-6/h3-4,7,16H,1-2H2,(H2,13,14,15)/t4-,7-/m0/s1
InChIKeyDVZLOYBFXXPHGU-FFWSUHOLSA-N
MW233.19 g/mol
LogP1.22
Rot. Bonds

About (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol

(5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol (PubChem CID 97036555) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol.

Molecular Properties

Compound Name(5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol
PubChem CID97036555
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name(5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol
SMILESNc1ncc2c(n1)C[C@H](C(F)(F)F)C[C@@H]2O
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)4-1-6-5(7(16)2-4)3-14-8(13)15-6/h3-4,7,16H,1-2H2,(H2,13,14,15)/t4-,7-/m0/s1
InChIKeyDVZLOYBFXXPHGU-FFWSUHOLSA-N
XLogP1.22
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol?
The IUPAC name of (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol (CID 97036555) is (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol.
What is the SMILES notation for (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol?
The canonical SMILES for (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol is Nc1ncc2c(n1)C[C@H](C(F)(F)F)C[C@@H]2O.
What is the InChIKey of (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol?
The InChIKey is DVZLOYBFXXPHGU-FFWSUHOLSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)4-1-6-5(7(16)2-4)3-14-8(13)15-6/h3-4,7,16H,1-2H2,(H2,13,14,15)/t4-,7-/m0/s1.
What are the key properties of (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol?
(5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol has a molecular weight of 233.19 g/mol, XLogP of 1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-amino-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-5-ol is sourced from PubChem (CID 97036555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).