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

C13H16F3N3O2 — CID 71630760

IUPACtert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-4-8-9(6-19)17-7-18-10(8)13(14,15)16/h7H,4-6H2,1-3H3
InChIKeyHJBYWCOEMHKLKQ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.79
Rot. Bonds

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

tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 71630760) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID71630760
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nametert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-4-8-9(6-19)17-7-18-10(8)13(14,15)16/h7H,4-6H2,1-3H3
InChIKeyHJBYWCOEMHKLKQ-UHFFFAOYSA-N
XLogP2.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 71630760) is tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncnc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HJBYWCOEMHKLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-4-8-9(6-19)17-7-18-10(8)13(14,15)16/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 71630760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).