6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C20H13F4N5O2 — CID 53333304

IUPAC6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCc3ccccc3C(F)(F)F)ncc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C20H13F4N5O2/c21-12-5-3-6-13(8-12)29-17(30)14-10-26-18(27-16(14)28-19(29)31)25-9-11-4-1-2-7-15(11)20(22,23)24/h1-8,10H,9H2,(H2,25,26,27,28,31)
InChIKeyVBWYJVPQESBPEW-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.24
Rot. Bonds4

About 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333304) has the molecular formula C20H13F4N5O2 and a molecular weight of 431.35 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333304
Molecular FormulaC20H13F4N5O2
Molecular Weight431.35 g/mol
Exact Mass431.10
IUPAC Name6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCc3ccccc3C(F)(F)F)ncc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C20H13F4N5O2/c21-12-5-3-6-13(8-12)29-17(30)14-10-26-18(27-16(14)28-19(29)31)25-9-11-4-1-2-7-15(11)20(22,23)24/h1-8,10H,9H2,(H2,25,26,27,28,31)
InChIKeyVBWYJVPQESBPEW-UHFFFAOYSA-N
XLogP3.24
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-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 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333304) is 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(NCc3ccccc3C(F)(F)F)ncc2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is VBWYJVPQESBPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O2/c21-12-5-3-6-13(8-12)29-17(30)14-10-26-18(27-16(14)28-19(29)31)25-9-11-4-1-2-7-15(11)20(22,23)24/h1-8,10H,9H2,(H2,25,26,27,28,31).
What are the key properties of 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 431.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).