1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C16H16F3N3O3 — CID 128564493

IUPAC1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CC2CC3CCC2O3)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C16H16F3N3O3/c1-21-13-10(3-5-12(20-13)16(17,18)19)14(23)22(15(21)24)7-8-6-9-2-4-11(8)25-9/h3,5,8-9,11H,2,4,6-7H2,1H3
InChIKeyOLYVERCCRPAECE-UHFFFAOYSA-N
MW355.32 g/mol
LogP1.68
Rot. Bonds2

About 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 128564493) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID128564493
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CC2CC3CCC2O3)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C16H16F3N3O3/c1-21-13-10(3-5-12(20-13)16(17,18)19)14(23)22(15(21)24)7-8-6-9-2-4-11(8)25-9/h3,5,8-9,11H,2,4,6-7H2,1H3
InChIKeyOLYVERCCRPAECE-UHFFFAOYSA-N
XLogP1.68
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 128564493) is 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CC2CC3CCC2O3)c(=O)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OLYVERCCRPAECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-21-13-10(3-5-12(20-13)16(17,18)19)14(23)22(15(21)24)7-8-6-9-2-4-11(8)25-9/h3,5,8-9,11H,2,4,6-7H2,1H3.
What are the key properties of 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 355.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 128564493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).