7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione

C15H9F4N3O3 — CID 139338181

IUPAC7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione
SMILESCOc1cccc(F)c1-n1c(C(F)(F)F)cc2c(=O)[nH]cnc2c1=O
InChIInChI=1S/C15H9F4N3O3/c1-25-9-4-2-3-8(16)12(9)22-10(15(17,18)19)5-7-11(14(22)24)20-6-21-13(7)23/h2-6H,1H3,(H,20,21,23)
InChIKeyZHNYFGLZKDVPSS-UHFFFAOYSA-N
MW355.25 g/mol
LogP2.24
Rot. Bonds2

About 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione

7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione (PubChem CID 139338181) has the molecular formula C15H9F4N3O3 and a molecular weight of 355.25 g/mol. Its IUPAC name is 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione.

Molecular Properties

Compound Name7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione
PubChem CID139338181
Molecular FormulaC15H9F4N3O3
Molecular Weight355.25 g/mol
Exact Mass355.06
IUPAC Name7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione
SMILESCOc1cccc(F)c1-n1c(C(F)(F)F)cc2c(=O)[nH]cnc2c1=O
InChIInChI=1S/C15H9F4N3O3/c1-25-9-4-2-3-8(16)12(9)22-10(15(17,18)19)5-7-11(14(22)24)20-6-21-13(7)23/h2-6H,1H3,(H,20,21,23)
InChIKeyZHNYFGLZKDVPSS-UHFFFAOYSA-N
XLogP2.24
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione?
The IUPAC name of 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione (CID 139338181) is 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione.
What is the SMILES notation for 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione?
The canonical SMILES for 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione is COc1cccc(F)c1-n1c(C(F)(F)F)cc2c(=O)[nH]cnc2c1=O.
What is the InChIKey of 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione?
The InChIKey is ZHNYFGLZKDVPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O3/c1-25-9-4-2-3-8(16)12(9)22-10(15(17,18)19)5-7-11(14(22)24)20-6-21-13(7)23/h2-6H,1H3,(H,20,21,23).
What are the key properties of 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione?
7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione has a molecular weight of 355.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-methoxyphenyl)-6-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidine-4,8-dione is sourced from PubChem (CID 139338181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).