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

C13H15ClF3N3O2 — CID 71742291

IUPACtert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)nc(C(F)(F)F)nc2C1
InChIInChI=1S/C13H15ClF3N3O2/c1-12(2,3)22-11(21)20-5-4-7-8(6-20)18-10(13(15,16)17)19-9(7)14/h4-6H2,1-3H3
InChIKeyWNPCPHNVHJEGRJ-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.44
Rot. Bonds

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

tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 71742291) has the molecular formula C13H15ClF3N3O2 and a molecular weight of 337.73 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID71742291
Molecular FormulaC13H15ClF3N3O2
Molecular Weight337.73 g/mol
Exact Mass337.08
IUPAC Nametert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)nc(C(F)(F)F)nc2C1
InChIInChI=1S/C13H15ClF3N3O2/c1-12(2,3)22-11(21)20-5-4-7-8(6-20)18-10(13(15,16)17)19-9(7)14/h4-6H2,1-3H3
InChIKeyWNPCPHNVHJEGRJ-UHFFFAOYSA-N
XLogP3.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969822
tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239147
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668
tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 112532532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 71742291) is tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Cl)nc(C(F)(F)F)nc2C1.
What is the InChIKey of tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is WNPCPHNVHJEGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2/c1-12(2,3)22-11(21)20-5-4-7-8(6-20)18-10(13(15,16)17)19-9(7)14/h4-6H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 337.73 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 71742291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).