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

C20H14F6N4O3 — CID 1391813

IUPAC7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2
InChIInChI=1S/C20H14F6N4O3/c21-19(22,23)18(20(24,25)26)14-15(27-13(29-18)9-11-5-2-1-3-6-11)30(17(32)28-16(14)31)10-12-7-4-8-33-12/h1-8H,9-10H2,(H,27,29)(H,28,31,32)
InChIKeyPFPHPSQWATWQCI-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.56
Rot. Bonds4

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

7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 1391813) has the molecular formula C20H14F6N4O3 and a molecular weight of 472.35 g/mol. Its IUPAC name is 7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID1391813
Molecular FormulaC20H14F6N4O3
Molecular Weight472.35 g/mol
Exact Mass472.10
IUPAC Name7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2
InChIInChI=1S/C20H14F6N4O3/c21-19(22,23)18(20(24,25)26)14-15(27-13(29-18)9-11-5-2-1-3-6-11)30(17(32)28-16(14)31)10-12-7-4-8-33-12/h1-8H,9-10H2,(H,27,29)(H,28,31,32)
InChIKeyPFPHPSQWATWQCI-UHFFFAOYSA-N
XLogP3.56
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-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-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 1391813) is 7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2.
What is the InChIKey of 7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is PFPHPSQWATWQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O3/c21-19(22,23)18(20(24,25)26)14-15(27-13(29-18)9-11-5-2-1-3-6-11)30(17(32)28-16(14)31)10-12-7-4-8-33-12/h1-8H,9-10H2,(H,27,29)(H,28,31,32).
What are the key properties of 7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 472.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1391813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).