4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one

C24H25F3N4O4 — CID 156537339

IUPAC4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one
SMILESCOCCN1C(=O)COc2cc3nc(C)nc(NCCc4cccc(C(F)(F)CO)c4F)c3cc21
InChIInChI=1S/C24H25F3N4O4/c1-14-29-18-11-20-19(31(8-9-34-2)21(33)12-35-20)10-16(18)23(30-14)28-7-6-15-4-3-5-17(22(15)25)24(26,27)13-32/h3-5,10-11,32H,6-9,12-13H2,1-2H3,(H,28,29,30)
InChIKeyKPHXJUYXZIEPTM-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.19
Rot. Bonds9

About 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one

4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one (PubChem CID 156537339) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one
PubChem CID156537339
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one
SMILESCOCCN1C(=O)COc2cc3nc(C)nc(NCCc4cccc(C(F)(F)CO)c4F)c3cc21
InChIInChI=1S/C24H25F3N4O4/c1-14-29-18-11-20-19(31(8-9-34-2)21(33)12-35-20)10-16(18)23(30-14)28-7-6-15-4-3-5-17(22(15)25)24(26,27)13-32/h3-5,10-11,32H,6-9,12-13H2,1-2H3,(H,28,29,30)
InChIKeyKPHXJUYXZIEPTM-UHFFFAOYSA-N
XLogP3.19
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one?
The IUPAC name of 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one (CID 156537339) is 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one?
The canonical SMILES for 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one is COCCN1C(=O)COc2cc3nc(C)nc(NCCc4cccc(C(F)(F)CO)c4F)c3cc21.
What is the InChIKey of 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one?
The InChIKey is KPHXJUYXZIEPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-14-29-18-11-20-19(31(8-9-34-2)21(33)12-35-20)10-16(18)23(30-14)28-7-6-15-4-3-5-17(22(15)25)24(26,27)13-32/h3-5,10-11,32H,6-9,12-13H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one?
4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one has a molecular weight of 490.48 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 156537339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).