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

C13H18F3N3 — CID 114742073

IUPAC2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)(C)Cc1nc2c(c(C(F)(F)F)n1)CCNC2
InChIInChI=1S/C13H18F3N3/c1-12(2,3)6-10-18-9-7-17-5-4-8(9)11(19-10)13(14,15)16/h17H,4-7H2,1-3H3
InChIKeyKHGYFLZCLAIANE-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.73
Rot. Bonds1

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

2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742073) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742073
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)(C)Cc1nc2c(c(C(F)(F)F)n1)CCNC2
InChIInChI=1S/C13H18F3N3/c1-12(2,3)6-10-18-9-7-17-5-4-8(9)11(19-10)13(14,15)16/h17H,4-7H2,1-3H3
InChIKeyKHGYFLZCLAIANE-UHFFFAOYSA-N
XLogP2.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742073) is 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CC(C)(C)Cc1nc2c(c(C(F)(F)F)n1)CCNC2.
What is the InChIKey of 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is KHGYFLZCLAIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-12(2,3)6-10-18-9-7-17-5-4-8(9)11(19-10)13(14,15)16/h17H,4-7H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 273.30 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).