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

C13H17F3N4O2 — CID 154853427

IUPACtert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(N)nc2C(F)(F)F)C1
InChIInChI=1S/C13H17F3N4O2/c1-12(2,3)22-11(21)20-5-4-7-8(6-20)18-10(17)19-9(7)13(14,15)16/h4-6H2,1-3H3,(H2,17,18,19)
InChIKeyMYTCUAVHWLSKEK-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.37
Rot. Bonds

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

tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 154853427) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID154853427
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Nametert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(N)nc2C(F)(F)F)C1
InChIInChI=1S/C13H17F3N4O2/c1-12(2,3)22-11(21)20-5-4-7-8(6-20)18-10(17)19-9(7)13(14,15)16/h4-6H2,1-3H3,(H2,17,18,19)
InChIKeyMYTCUAVHWLSKEK-UHFFFAOYSA-N
XLogP2.37
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 154853427) is tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(N)nc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is MYTCUAVHWLSKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-12(2,3)22-11(21)20-5-4-7-8(6-20)18-10(17)19-9(7)13(14,15)16/h4-6H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 154853427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).