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

C21H18F3N7O3 — CID 24858174

IUPAC3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCOCCNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIInChI=1S/C21H18F3N7O3/c1-33-8-7-26-19-11(5-6-15(30-19)21(22,23)24)13-9-16(28-10-27-13)34-14-4-2-3-12-17(14)31-18(25)20(32)29-12/h2-6,9-10H,7-8H2,1H3,(H2,25,31)(H,26,30)(H,29,32)
InChIKeyYYNXFZSNJFLEFF-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.23
Rot. Bonds7

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

3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 24858174) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID24858174
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCOCCNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIInChI=1S/C21H18F3N7O3/c1-33-8-7-26-19-11(5-6-15(30-19)21(22,23)24)13-9-16(28-10-27-13)34-14-4-2-3-12-17(14)31-18(25)20(32)29-12/h2-6,9-10H,7-8H2,1H3,(H2,25,31)(H,26,30)(H,29,32)
InChIKeyYYNXFZSNJFLEFF-UHFFFAOYSA-N
XLogP3.23
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 24858174) is 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is COCCNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1.
What is the InChIKey of 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is YYNXFZSNJFLEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-33-8-7-26-19-11(5-6-15(30-19)21(22,23)24)13-9-16(28-10-27-13)34-14-4-2-3-12-17(14)31-18(25)20(32)29-12/h2-6,9-10H,7-8H2,1H3,(H2,25,31)(H,26,30)(H,29,32).
What are the key properties of 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 473.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[6-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 24858174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).