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

C15H20F3N3O2 — CID 66969866

IUPACtert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H20F3N3O2/c1-5-11-19-10-8-21(13(22)23-14(2,3)4)7-6-9(10)12(20-11)15(16,17)18/h5-8H2,1-4H3
InChIKeyAYHUVQNYWOSJAS-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.35
Rot. Bonds1

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

tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 66969866) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID66969866
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H20F3N3O2/c1-5-11-19-10-8-21(13(22)23-14(2,3)4)7-6-9(10)12(20-11)15(16,17)18/h5-8H2,1-4H3
InChIKeyAYHUVQNYWOSJAS-UHFFFAOYSA-N
XLogP3.35
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 66969866) is tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is AYHUVQNYWOSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-5-11-19-10-8-21(13(22)23-14(2,3)4)7-6-9(10)12(20-11)15(16,17)18/h5-8H2,1-4H3.
What are the key properties of tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66969866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).