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

C12H16F3N3 — CID 66970125

IUPAC2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCNC2
InChIInChI=1S/C12H16F3N3/c1-11(2,3)10-17-8-6-16-5-4-7(8)9(18-10)12(13,14)15/h16H,4-6H2,1-3H3
InChIKeySPPCFSCQKHICBM-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.44
Rot. Bonds

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

2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 66970125) has the molecular formula C12H16F3N3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID66970125
Molecular FormulaC12H16F3N3
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC Name2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCNC2
InChIInChI=1S/C12H16F3N3/c1-11(2,3)10-17-8-6-16-5-4-7(8)9(18-10)12(13,14)15/h16H,4-6H2,1-3H3
InChIKeySPPCFSCQKHICBM-UHFFFAOYSA-N
XLogP2.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 66970125) is 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCNC2.
What is the InChIKey of 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is SPPCFSCQKHICBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-11(2,3)10-17-8-6-16-5-4-7(8)9(18-10)12(13,14)15/h16H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 259.27 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 66970125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).