(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one

C20H19F3N4O2 — CID 164701971

IUPAC(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one
SMILESCC(F)(F)[C@@]1(C#CC2CC2)NC(=O)Nc2cc(CN3CNC=CC3=O)c(F)cc21
InChIInChI=1S/C20H19F3N4O2/c1-19(22,23)20(6-4-12-2-3-12)14-9-15(21)13(8-16(14)25-18(29)26-20)10-27-11-24-7-5-17(27)28/h5,7-9,12,24H,2-3,10-11H2,1H3,(H2,25,26,29)/t20-/m0/s1
InChIKeyIYOXRWFCQGKLIT-FQEVSTJZSA-N
MW404.39 g/mol
LogP2.63
Rot. Bonds3

About (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one

(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one (PubChem CID 164701971) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one
PubChem CID164701971
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one
SMILESCC(F)(F)[C@@]1(C#CC2CC2)NC(=O)Nc2cc(CN3CNC=CC3=O)c(F)cc21
InChIInChI=1S/C20H19F3N4O2/c1-19(22,23)20(6-4-12-2-3-12)14-9-15(21)13(8-16(14)25-18(29)26-20)10-27-11-24-7-5-17(27)28/h5,7-9,12,24H,2-3,10-11H2,1H3,(H2,25,26,29)/t20-/m0/s1
InChIKeyIYOXRWFCQGKLIT-FQEVSTJZSA-N
XLogP2.63
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one (CID 164701971) is (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one is CC(F)(F)[C@@]1(C#CC2CC2)NC(=O)Nc2cc(CN3CNC=CC3=O)c(F)cc21.
What is the InChIKey of (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one?
The InChIKey is IYOXRWFCQGKLIT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-19(22,23)20(6-4-12-2-3-12)14-9-15(21)13(8-16(14)25-18(29)26-20)10-27-11-24-7-5-17(27)28/h5,7-9,12,24H,2-3,10-11H2,1H3,(H2,25,26,29)/t20-/m0/s1.
What are the key properties of (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one?
(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one has a molecular weight of 404.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(4-oxo-1,2-dihydropyrimidin-3-yl)methyl]-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 164701971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).