(4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C19H15F3N4O2 — CID 164701922

IUPAC(4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2cc(Cn3cnccc3=O)ccc2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)18(7-5-12-1-2-12)14-4-3-13(9-15(14)24-17(28)25-18)10-26-11-23-8-6-16(26)27/h3-4,6,8-9,11-12H,1-2,10H2,(H2,24,25,28)/t18-/m0/s1
InChIKeyFWQSQQDJSXDXQX-SFHVURJKSA-N
MW388.35 g/mol
LogP2.60
Rot. Bonds2

About (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 164701922) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID164701922
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name(4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2cc(Cn3cnccc3=O)ccc2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)18(7-5-12-1-2-12)14-4-3-13(9-15(14)24-17(28)25-18)10-26-11-23-8-6-16(26)27/h3-4,6,8-9,11-12H,1-2,10H2,(H2,24,25,28)/t18-/m0/s1
InChIKeyFWQSQQDJSXDXQX-SFHVURJKSA-N
XLogP2.60
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 164701922) is (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is O=C1Nc2cc(Cn3cnccc3=O)ccc2[C@@](C#CC2CC2)(C(F)(F)F)N1.
What is the InChIKey of (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is FWQSQQDJSXDXQX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c20-19(21,22)18(7-5-12-1-2-12)14-4-3-13(9-15(14)24-17(28)25-18)10-26-11-23-8-6-16(26)27/h3-4,6,8-9,11-12H,1-2,10H2,(H2,24,25,28)/t18-/m0/s1.
What are the key properties of (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 388.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-cyclopropylethynyl)-7-[(6-oxopyrimidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 164701922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).