4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine

C23H17F5N4O — CID 24961115

IUPAC4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine
SMILESCCOc1nc(NCc2ccc(C(F)(F)F)c(F)c2)nc2ccc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H17F5N4O/c1-2-33-21-20-19(10-9-18(30-20)14-4-6-15(24)7-5-14)31-22(32-21)29-12-13-3-8-16(17(25)11-13)23(26,27)28/h3-11H,2,12H2,1H3,(H,29,31,32)
InChIKeyOKSDEOYYKHXJHJ-UHFFFAOYSA-N
MW460.41 g/mol
LogP6.00
Rot. Bonds6

About 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine

4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 24961115) has the molecular formula C23H17F5N4O and a molecular weight of 460.41 g/mol. Its IUPAC name is 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine
PubChem CID24961115
Molecular FormulaC23H17F5N4O
Molecular Weight460.41 g/mol
Exact Mass460.13
IUPAC Name4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine
SMILESCCOc1nc(NCc2ccc(C(F)(F)F)c(F)c2)nc2ccc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H17F5N4O/c1-2-33-21-20-19(10-9-18(30-20)14-4-6-15(24)7-5-14)31-22(32-21)29-12-13-3-8-16(17(25)11-13)23(26,27)28/h3-11H,2,12H2,1H3,(H,29,31,32)
InChIKeyOKSDEOYYKHXJHJ-UHFFFAOYSA-N
XLogP6.00
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine (CID 24961115) is 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine is CCOc1nc(NCc2ccc(C(F)(F)F)c(F)c2)nc2ccc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is OKSDEOYYKHXJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O/c1-2-33-21-20-19(10-9-18(30-20)14-4-6-15(24)7-5-14)31-22(32-21)29-12-13-3-8-16(17(25)11-13)23(26,27)28/h3-11H,2,12H2,1H3,(H,29,31,32).
What are the key properties of 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine?
4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 460.41 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(4-fluorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24961115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).