4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

C22H20F3N5O2 — CID 118368708

IUPAC4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESCC#CCOc1ccc(C2=NCc3cc(F)c(C4(C)N=C(N)OCC4(F)F)cc3N2)nc1
InChIInChI=1S/C22H20F3N5O2/c1-3-4-7-31-14-5-6-17(27-11-14)19-28-10-13-8-16(23)15(9-18(13)29-19)21(2)22(24,25)12-32-20(26)30-21/h5-6,8-9,11H,7,10,12H2,1-2H3,(H2,26,30)(H,28,29)
InChIKeyQIPDMDDXWOAGMC-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.19
Rot. Bonds4

About 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 118368708) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID118368708
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESCC#CCOc1ccc(C2=NCc3cc(F)c(C4(C)N=C(N)OCC4(F)F)cc3N2)nc1
InChIInChI=1S/C22H20F3N5O2/c1-3-4-7-31-14-5-6-17(27-11-14)19-28-10-13-8-16(23)15(9-18(13)29-19)21(2)22(24,25)12-32-20(26)30-21/h5-6,8-9,11H,7,10,12H2,1-2H3,(H2,26,30)(H,28,29)
InChIKeyQIPDMDDXWOAGMC-UHFFFAOYSA-N
XLogP3.19
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(4-chlorophenyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
CID 118368715
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethoxypyridine-2-carboxamide
CID 71305034
(4S,6S)-4-(fluoromethyl)-4-[6-fluoro-2-(5-methyl-2-pyridinyl)-1,4-dihydroquinazolin-7-yl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 145003277
(4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 118678224
(4S,6S)-4-[2-[5-(difluoromethoxy)pyrazin-2-yl]-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 118678227
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloropyridine-2-carboxamide
CID 53241711
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 67234953
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide
CID 90100501
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(3-tributylstannylprop-2-ynoxy)pyrazine-2-carboxamide
CID 90100500
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 53241934
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-3-yl)ethanone
CID 58304177

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (CID 118368708) is 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is CC#CCOc1ccc(C2=NCc3cc(F)c(C4(C)N=C(N)OCC4(F)F)cc3N2)nc1.
What is the InChIKey of 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is QIPDMDDXWOAGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-3-4-7-31-14-5-6-17(27-11-14)19-28-10-13-8-16(23)15(9-18(13)29-19)21(2)22(24,25)12-32-20(26)30-21/h5-6,8-9,11H,7,10,12H2,1-2H3,(H2,26,30)(H,28,29).
What are the key properties of 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 443.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-but-2-ynoxy-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 118368708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).