6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

C23H20F2N6O2 — CID 164514657

IUPAC6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc(F)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C23H20F2N6O2/c1-11-14(9-28-22-21(11)27-5-6-33-22)13-8-17-15(20(26)19(13)25)10-29-23(31-17)30-16-4-3-12(24)7-18(16)32-2/h3-4,7-10,27H,5-6,26H2,1-2H3,(H,29,30,31)
InChIKeyLXDTZVXUZOPCQU-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.42
Rot. Bonds4

About 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514657) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514657
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc(F)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C23H20F2N6O2/c1-11-14(9-28-22-21(11)27-5-6-33-22)13-8-17-15(20(26)19(13)25)10-29-23(31-17)30-16-4-3-12(24)7-18(16)32-2/h3-4,7-10,27H,5-6,26H2,1-2H3,(H,29,30,31)
InChIKeyLXDTZVXUZOPCQU-UHFFFAOYSA-N
XLogP4.42
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514657) is 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is COc1cc(F)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1.
What is the InChIKey of 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is LXDTZVXUZOPCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-11-14(9-28-22-21(11)27-5-6-33-22)13-8-17-15(20(26)19(13)25)10-29-23(31-17)30-16-4-3-12(24)7-18(16)32-2/h3-4,7-10,27H,5-6,26H2,1-2H3,(H,29,30,31).
What are the key properties of 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine has a molecular weight of 450.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-(4-fluoro-2-methoxyphenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).