7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine

C19H16F4N4O2S — CID 175480191

IUPAC7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine
SMILESCSc1c(F)c(F)c(F)c(F)c1-c1nc(N)c2cc(N)c(OC3CCOC3)cc2n1
InChIInChI=1S/C19H16F4N4O2S/c1-30-17-12(13(20)14(21)15(22)16(17)23)19-26-10-5-11(29-7-2-3-28-6-7)9(24)4-8(10)18(25)27-19/h4-5,7H,2-3,6,24H2,1H3,(H2,25,26,27)
InChIKeyQXYKPHHZTZYLIE-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.91
Rot. Bonds4

About 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine

7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine (PubChem CID 175480191) has the molecular formula C19H16F4N4O2S and a molecular weight of 440.42 g/mol. Its IUPAC name is 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine
PubChem CID175480191
Molecular FormulaC19H16F4N4O2S
Molecular Weight440.42 g/mol
Exact Mass440.09
IUPAC Name7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine
SMILESCSc1c(F)c(F)c(F)c(F)c1-c1nc(N)c2cc(N)c(OC3CCOC3)cc2n1
InChIInChI=1S/C19H16F4N4O2S/c1-30-17-12(13(20)14(21)15(22)16(17)23)19-26-10-5-11(29-7-2-3-28-6-7)9(24)4-8(10)18(25)27-19/h4-5,7H,2-3,6,24H2,1H3,(H2,25,26,27)
InChIKeyQXYKPHHZTZYLIE-UHFFFAOYSA-N
XLogP3.91
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)quinazoline-4,6-diamine
CID 67006510
7-[(3S)-oxolan-3-yl]oxyquinazoline-4,6-diamine
CID 164962336
5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline
CID 63592135
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023
6-amino-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinoline-3-carbonitrile
CID 89496247
4-amino-N-methyl-3-(oxolan-3-yloxy)benzamide
CID 55218798
2-(oxolan-3-yloxy)-4-piperidin-4-ylaniline
CID 164888733
6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 89496124
3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline
CID 131733883
3-fluoro-5-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]oxyaniline
CID 131733886
6-amino-7-(oxolan-3-yloxy)-4-(pyrazin-2-ylamino)quinoline-3-carbonitrile
CID 89496271

Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine?
The IUPAC name of 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine (CID 175480191) is 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine.
What is the SMILES notation for 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine?
The canonical SMILES for 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine is CSc1c(F)c(F)c(F)c(F)c1-c1nc(N)c2cc(N)c(OC3CCOC3)cc2n1.
What is the InChIKey of 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine?
The InChIKey is QXYKPHHZTZYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2S/c1-30-17-12(13(20)14(21)15(22)16(17)23)19-26-10-5-11(29-7-2-3-28-6-7)9(24)4-8(10)18(25)27-19/h4-5,7H,2-3,6,24H2,1H3,(H2,25,26,27).
What are the key properties of 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine?
7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine has a molecular weight of 440.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-3-yloxy)-2-(2,3,4,5-tetrafluoro-6-methylsulfanylphenyl)quinazoline-4,6-diamine is sourced from PubChem (CID 175480191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).