[2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate

C18H19F4N5O3 — CID 68767882

IUPAC[2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCOc1cccc(F)c1-c1ccc2c(n1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N
InChIInChI=1S/C18H19F4N5O3/c1-3-29-12-6-4-5-10(19)13(12)11-8-7-9-14(23)26(2)17(24)27(15(9)25-11)30-16(28)18(20,21)22/h4-8,14,17H,3,23-24H2,1-2H3
InChIKeyUWMCEXISQDXYOH-UHFFFAOYSA-N
MW429.37 g/mol
LogP2.26
Rot. Bonds4

About [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate

[2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68767882) has the molecular formula C18H19F4N5O3 and a molecular weight of 429.37 g/mol. Its IUPAC name is [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID68767882
Molecular FormulaC18H19F4N5O3
Molecular Weight429.37 g/mol
Exact Mass429.14
IUPAC Name[2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCOc1cccc(F)c1-c1ccc2c(n1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N
InChIInChI=1S/C18H19F4N5O3/c1-3-29-12-6-4-5-10(19)13(12)11-8-7-9-14(23)26(2)17(24)27(15(9)25-11)30-16(28)18(20,21)22/h4-8,14,17H,3,23-24H2,1-2H3
InChIKeyUWMCEXISQDXYOH-UHFFFAOYSA-N
XLogP2.26
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate (CID 68767882) is [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate is CCOc1cccc(F)c1-c1ccc2c(n1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N.
What is the InChIKey of [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is UWMCEXISQDXYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O3/c1-3-29-12-6-4-5-10(19)13(12)11-8-7-9-14(23)26(2)17(24)27(15(9)25-11)30-16(28)18(20,21)22/h4-8,14,17H,3,23-24H2,1-2H3.
What are the key properties of [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 429.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-7-(2-ethoxy-6-fluorophenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68767882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).