2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C22H27F3N8O2Si — CID 162351284

IUPAC2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESC[Si](C)(C)CCOCn1cnc(-c2ccc(N3C(=O)NCc4cnc(NCC(F)(F)F)nc43)cc2)n1
InChIInChI=1S/C22H27F3N8O2Si/c1-36(2,3)9-8-35-14-32-13-29-18(31-32)15-4-6-17(7-5-15)33-19-16(11-27-21(33)34)10-26-20(30-19)28-12-22(23,24)25/h4-7,10,13H,8-9,11-12,14H2,1-3H3,(H,27,34)(H,26,28,30)
InChIKeySRWQKDRUJRRIAS-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.38
Rot. Bonds9

About 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 162351284) has the molecular formula C22H27F3N8O2Si and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID162351284
Molecular FormulaC22H27F3N8O2Si
Molecular Weight520.59 g/mol
Exact Mass520.20
IUPAC Name2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESC[Si](C)(C)CCOCn1cnc(-c2ccc(N3C(=O)NCc4cnc(NCC(F)(F)F)nc43)cc2)n1
InChIInChI=1S/C22H27F3N8O2Si/c1-36(2,3)9-8-35-14-32-13-29-18(31-32)15-4-6-17(7-5-15)33-19-16(11-27-21(33)34)10-26-20(30-19)28-12-22(23,24)25/h4-7,10,13H,8-9,11-12,14H2,1-3H3,(H,27,34)(H,26,28,30)
InChIKeySRWQKDRUJRRIAS-UHFFFAOYSA-N
XLogP4.38
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one 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 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 162351284) is 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is C[Si](C)(C)CCOCn1cnc(-c2ccc(N3C(=O)NCc4cnc(NCC(F)(F)F)nc43)cc2)n1.
What is the InChIKey of 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is SRWQKDRUJRRIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8O2Si/c1-36(2,3)9-8-35-14-32-13-29-18(31-32)15-4-6-17(7-5-15)33-19-16(11-27-21(33)34)10-26-20(30-19)28-12-22(23,24)25/h4-7,10,13H,8-9,11-12,14H2,1-3H3,(H,27,34)(H,26,28,30).
What are the key properties of 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 520.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylamino)-8-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 162351284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).