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

C14H18F3N3O2 — CID 66969237

IUPACtert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18F3N3O2/c1-8-18-10-7-20(12(21)22-13(2,3)4)6-5-9(10)11(19-8)14(15,16)17/h5-7H2,1-4H3
InChIKeyBUWBBDVGYSTKHM-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.10
Rot. Bonds

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

tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 66969237) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID66969237
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Nametert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18F3N3O2/c1-8-18-10-7-20(12(21)22-13(2,3)4)6-5-9(10)11(19-8)14(15,16)17/h5-7H2,1-4H3
InChIKeyBUWBBDVGYSTKHM-UHFFFAOYSA-N
XLogP3.10
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 66969237) is tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is BUWBBDVGYSTKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-8-18-10-7-20(12(21)22-13(2,3)4)6-5-9(10)11(19-8)14(15,16)17/h5-7H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 317.31 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66969237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).