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

C17H18F3N3O2S — CID 66969822

IUPACtert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(-c3ccsc3)nc2C(F)(F)F)C1
InChIInChI=1S/C17H18F3N3O2S/c1-16(2,3)25-15(24)23-6-4-11-12(8-23)21-14(10-5-7-26-9-10)22-13(11)17(18,19)20/h5,7,9H,4,6,8H2,1-3H3
InChIKeyBLQFONZVHNCACE-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.52
Rot. Bonds1

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

tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 66969822) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID66969822
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Nametert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(-c3ccsc3)nc2C(F)(F)F)C1
InChIInChI=1S/C17H18F3N3O2S/c1-16(2,3)25-15(24)23-6-4-11-12(8-23)21-14(10-5-7-26-9-10)22-13(11)17(18,19)20/h5,7,9H,4,6,8H2,1-3H3
InChIKeyBLQFONZVHNCACE-UHFFFAOYSA-N
XLogP4.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
1-[(2S)-2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
CID 143301882
1-[2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
CID 87479540
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239169
tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239147
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 4-(1-methylpyrazol-4-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130293
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085
tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 66969822) is tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccsc3)nc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is BLQFONZVHNCACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-16(2,3)25-15(24)23-6-4-11-12(8-23)21-14(10-5-7-26-9-10)22-13(11)17(18,19)20/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 385.41 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66969822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).