7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C21H14F6N4O3 — CID 1302374

IUPAC7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4)c(=O)[nH]c3=O)N2)cc1
InChIInChI=1S/C21H14F6N4O3/c1-34-13-9-7-11(8-10-13)15-28-16-14(19(30-15,20(22,23)24)21(25,26)27)17(32)29-18(33)31(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,28,30)(H,29,32,33)
InChIKeyAJAMRQPZIQDIBW-UHFFFAOYSA-N
MW484.36 g/mol
LogP3.73
Rot. Bonds3

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

7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 1302374) has the molecular formula C21H14F6N4O3 and a molecular weight of 484.36 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID1302374
Molecular FormulaC21H14F6N4O3
Molecular Weight484.36 g/mol
Exact Mass484.10
IUPAC Name7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4)c(=O)[nH]c3=O)N2)cc1
InChIInChI=1S/C21H14F6N4O3/c1-34-13-9-7-11(8-10-13)15-28-16-14(19(30-15,20(22,23)24)21(25,26)27)17(32)29-18(33)31(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,28,30)(H,29,32,33)
InChIKeyAJAMRQPZIQDIBW-UHFFFAOYSA-N
XLogP3.73
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(4-methoxyphenyl)-1-phenyl-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-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 1302374) is 7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4)c(=O)[nH]c3=O)N2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is AJAMRQPZIQDIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3/c1-34-13-9-7-11(8-10-13)15-28-16-14(19(30-15,20(22,23)24)21(25,26)27)17(32)29-18(33)31(16)12-5-3-2-4-6-12/h2-10H,1H3,(H,28,30)(H,29,32,33).
What are the key properties of 7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 484.36 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1-phenyl-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1302374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).