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

C16H22F3N3O3 — CID 66969688

IUPACtert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(23)22-7-5-10-11(9-22)20-12(6-8-24-4)21-13(10)16(17,18)19/h5-9H2,1-4H3
InChIKeyUNWFBXRLJJAFDG-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.98
Rot. Bonds3

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

tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 66969688) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID66969688
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(23)22-7-5-10-11(9-22)20-12(6-8-24-4)21-13(10)16(17,18)19/h5-9H2,1-4H3
InChIKeyUNWFBXRLJJAFDG-UHFFFAOYSA-N
XLogP2.98
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 66969688) is tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is UNWFBXRLJJAFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(23)22-7-5-10-11(9-22)20-12(6-8-24-4)21-13(10)16(17,18)19/h5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66969688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).