2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione

C19H16F5N3O5 — CID 86685360

IUPAC2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOCC(F)(F)COc1nc2[nH]c(=O)ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H16F5N3O5/c1-30-8-18(20,21)9-32-17-26-15-13(6-7-14(28)25-15)16(29)27(17)11-2-4-12(5-3-11)31-10-19(22,23)24/h2-7H,8-10H2,1H3,(H,25,28)
InChIKeyJNAJDRAUYWMZJT-UHFFFAOYSA-N
MW461.34 g/mol
LogP2.68
Rot. Bonds8

About 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione

2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 86685360) has the molecular formula C19H16F5N3O5 and a molecular weight of 461.34 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID86685360
Molecular FormulaC19H16F5N3O5
Molecular Weight461.34 g/mol
Exact Mass461.10
IUPAC Name2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOCC(F)(F)COc1nc2[nH]c(=O)ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H16F5N3O5/c1-30-8-18(20,21)9-32-17-26-15-13(6-7-14(28)25-15)16(29)27(17)11-2-4-12(5-3-11)31-10-19(22,23)24/h2-7H,8-10H2,1H3,(H,25,28)
InChIKeyJNAJDRAUYWMZJT-UHFFFAOYSA-N
XLogP2.68
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 86685360) is 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione is COCC(F)(F)COc1nc2[nH]c(=O)ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JNAJDRAUYWMZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O5/c1-30-8-18(20,21)9-32-17-26-15-13(6-7-14(28)25-15)16(29)27(17)11-2-4-12(5-3-11)31-10-19(22,23)24/h2-7H,8-10H2,1H3,(H,25,28).
What are the key properties of 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione?
2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 461.34 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 86685360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).