6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one

C16H14ClF3N2O2 — CID 163399078

IUPAC6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESCN1C(=O)Nc2cc(CO)c(Cl)cc2C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O2/c1-22-14(24)21-13-6-10(8-23)12(17)7-11(13)15(22,16(18,19)20)5-4-9-2-3-9/h6-7,9,23H,2-3,8H2,1H3,(H,21,24)
InChIKeyBZAAPGQTRMKBSV-UHFFFAOYSA-N
MW358.75 g/mol
LogP3.48
Rot. Bonds1

About 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one

6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one (PubChem CID 163399078) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one
PubChem CID163399078
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESCN1C(=O)Nc2cc(CO)c(Cl)cc2C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O2/c1-22-14(24)21-13-6-10(8-23)12(17)7-11(13)15(22,16(18,19)20)5-4-9-2-3-9/h6-7,9,23H,2-3,8H2,1H3,(H,21,24)
InChIKeyBZAAPGQTRMKBSV-UHFFFAOYSA-N
XLogP3.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
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 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one (CID 163399078) is 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one is CN1C(=O)Nc2cc(CO)c(Cl)cc2C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one?
The InChIKey is BZAAPGQTRMKBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c1-22-14(24)21-13-6-10(8-23)12(17)7-11(13)15(22,16(18,19)20)5-4-9-2-3-9/h6-7,9,23H,2-3,8H2,1H3,(H,21,24).
What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one?
6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one has a molecular weight of 358.75 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-cyclopropylethynyl)-7-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 163399078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).