tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C19H19ClF3N3O2 — CID 18456549

IUPACtert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(Cl)cc3)nc2C(F)(F)F)C1
InChIInChI=1S/C19H19ClF3N3O2/c1-18(2,3)28-17(27)26-9-8-13-14(10-26)24-16(25-15(13)19(21,22)23)11-4-6-12(20)7-5-11/h4-7H,8-10H2,1-3H3
InChIKeyHZYQCBISWQEXPR-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.11
Rot. Bonds1

About tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 18456549) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID18456549
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Nametert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(Cl)cc3)nc2C(F)(F)F)C1
InChIInChI=1S/C19H19ClF3N3O2/c1-18(2,3)28-17(27)26-9-8-13-14(10-26)24-16(25-15(13)19(21,22)23)11-4-6-12(20)7-5-11/h4-7H,8-10H2,1-3H3
InChIKeyHZYQCBISWQEXPR-UHFFFAOYSA-N
XLogP5.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate 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 tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 18456549) is tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(Cl)cc3)nc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HZYQCBISWQEXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-18(2,3)28-17(27)26-9-8-13-14(10-26)24-16(25-15(13)19(21,22)23)11-4-6-12(20)7-5-11/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 413.83 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 18456549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).