3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

C22H19F3N6O3 — CID 24858024

IUPAC3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCOCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c1-33-10-9-27-21-29-15(12-5-7-13(8-6-12)22(23,24)25)11-17(30-21)34-16-4-2-3-14-18(16)31-19(26)20(32)28-14/h2-8,11H,9-10H2,1H3,(H2,26,31)(H,28,32)(H,27,29,30)
InChIKeyTUMYQRZCVIQKOQ-UHFFFAOYSA-N
MW472.43 g/mol
LogP3.83
Rot. Bonds7

About 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 24858024) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID24858024
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCOCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c1-33-10-9-27-21-29-15(12-5-7-13(8-6-12)22(23,24)25)11-17(30-21)34-16-4-2-3-14-18(16)31-19(26)20(32)28-14/h2-8,11H,9-10H2,1H3,(H2,26,31)(H,28,32)(H,27,29,30)
InChIKeyTUMYQRZCVIQKOQ-UHFFFAOYSA-N
XLogP3.83
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-5-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,2-dihydroquinoxalin-2-one
CID 10453522
(R)-3-Amino-5-(2-(1-methoxypropan-2-ylamino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11569336
(S)-3-Amino-5-(2-(1-methoxypropan-2-ylamino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11605493
3-Amino-5-(6-(2-((1-isobutylpiperidin-2-yl)methylamino)-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858020
3-Amino-8-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,2-dihydroquinoxalin-2-one
CID 16748214
3-Amino-5-(6-(2-((R)-tetrahydrofuran-3-ylamino)-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858169
3-Amino-5-(6-(2-(2-methoxyethylamino)-6-(trifluoromethyl)-pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858174
N-(2-(6-(3-Amino-2-oxo-1,2-dihydroquinoxalin-5-yloxy)pyrimidin-4-yl)-5-(trifluoromethyl)phenyl)picolinamide
CID 24860205
3-Amino-5-(6-(2-amino-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24860206
3-amino-5-(6-(2-amino-6-(trifluoromethyl)pyridin-3-yl)-2-((S)-1-methoxypropan-2-ylamino)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11511709
3-Amino-5-(6-(2-amino-4-(trifluoromethyl)phenyl)-2-((S)-1-methoxypropan-2-ylamino)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11598548
3-amino-5-(2-((1-neopentylpiperidin-2-yl)methylamino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858171

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 24858024) is 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is COCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is TUMYQRZCVIQKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-33-10-9-27-21-29-15(12-5-7-13(8-6-12)22(23,24)25)11-17(30-21)34-16-4-2-3-14-18(16)31-19(26)20(32)28-14/h2-8,11H,9-10H2,1H3,(H2,26,31)(H,28,32)(H,27,29,30).
What are the key properties of 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 472.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(2-methoxyethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 24858024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).