7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C15H15F3N2O2 — CID 163472866

IUPAC7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCC(C)C#CC1(C(F)(F)F)NC(=O)Nc2cc(CO)ccc21
InChIInChI=1S/C15H15F3N2O2/c1-9(2)5-6-14(15(16,17)18)11-4-3-10(8-21)7-12(11)19-13(22)20-14/h3-4,7,9,21H,8H2,1-2H3,(H2,19,20,22)
InChIKeyBXZVTHWMWSLTIS-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.73
Rot. Bonds1

About 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 163472866) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID163472866
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCC(C)C#CC1(C(F)(F)F)NC(=O)Nc2cc(CO)ccc21
InChIInChI=1S/C15H15F3N2O2/c1-9(2)5-6-14(15(16,17)18)11-4-3-10(8-21)7-12(11)19-13(22)20-14/h3-4,7,9,21H,8H2,1-2H3,(H2,19,20,22)
InChIKeyBXZVTHWMWSLTIS-UHFFFAOYSA-N
XLogP2.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 163472866) is 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is CC(C)C#CC1(C(F)(F)F)NC(=O)Nc2cc(CO)ccc21.
What is the InChIKey of 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is BXZVTHWMWSLTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-9(2)5-6-14(15(16,17)18)11-4-3-10(8-21)7-12(11)19-13(22)20-14/h3-4,7,9,21H,8H2,1-2H3,(H2,19,20,22).
What are the key properties of 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 312.29 g/mol, XLogP of 2.73, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 163472866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).