7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C15H12F6N4O3 — CID 1204919

IUPAC7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(Cc3ccco3)c(=O)[nH]c2=O)N1
InChIInChI=1S/C15H12F6N4O3/c1-2-8-22-10-9(13(24-8,14(16,17)18)15(19,20)21)11(26)23-12(27)25(10)6-7-4-3-5-28-7/h3-5H,2,6H2,1H3,(H,22,24)(H,23,26,27)
InChIKeyNJBRSZMOFRYILY-UHFFFAOYSA-N
MW410.27 g/mol
LogP2.73
Rot. Bonds3

About 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 1204919) has the molecular formula C15H12F6N4O3 and a molecular weight of 410.27 g/mol. Its IUPAC name is 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID1204919
Molecular FormulaC15H12F6N4O3
Molecular Weight410.27 g/mol
Exact Mass410.08
IUPAC Name7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(Cc3ccco3)c(=O)[nH]c2=O)N1
InChIInChI=1S/C15H12F6N4O3/c1-2-8-22-10-9(13(24-8,14(16,17)18)15(19,20)21)11(26)23-12(27)25(10)6-7-4-3-5-28-7/h3-5H,2,6H2,1H3,(H,22,24)(H,23,26,27)
InChIKeyNJBRSZMOFRYILY-UHFFFAOYSA-N
XLogP2.73
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 1204919) is 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is CCC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(Cc3ccco3)c(=O)[nH]c2=O)N1.
What is the InChIKey of 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NJBRSZMOFRYILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N4O3/c1-2-8-22-10-9(13(24-8,14(16,17)18)15(19,20)21)11(26)23-12(27)25(10)6-7-4-3-5-28-7/h3-5H,2,6H2,1H3,(H,22,24)(H,23,26,27).
What are the key properties of 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 410.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1204919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).