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

C12H16F3N3 — CID 59539575

IUPAC7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCC(C)(C)N1CCc2cnc(C(F)(F)F)nc2C1
InChIInChI=1S/C12H16F3N3/c1-11(2,3)18-5-4-8-6-16-10(12(13,14)15)17-9(8)7-18/h6H,4-5,7H2,1-3H3
InChIKeyAPRGMJGDVSMOBU-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.65
Rot. Bonds

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

7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 59539575) has the molecular formula C12H16F3N3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID59539575
Molecular FormulaC12H16F3N3
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC Name7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCC(C)(C)N1CCc2cnc(C(F)(F)F)nc2C1
InChIInChI=1S/C12H16F3N3/c1-11(2,3)18-5-4-8-6-16-10(12(13,14)15)17-9(8)7-18/h6H,4-5,7H2,1-3H3
InChIKeyAPRGMJGDVSMOBU-UHFFFAOYSA-N
XLogP2.65
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 59539575) is 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CC(C)(C)N1CCc2cnc(C(F)(F)F)nc2C1.
What is the InChIKey of 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is APRGMJGDVSMOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-11(2,3)18-5-4-8-6-16-10(12(13,14)15)17-9(8)7-18/h6H,4-5,7H2,1-3H3.
What are the key properties of 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 259.27 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 59539575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).