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

C13H18F3N3S — CID 114737904

IUPAC2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCCC(C)SCc1nc2c(c(C(F)(F)F)n1)CNCC2
InChIInChI=1S/C13H18F3N3S/c1-3-8(2)20-7-11-18-10-4-5-17-6-9(10)12(19-11)13(14,15)16/h8,17H,3-7H2,1-2H3
InChIKeyUPBDDRCLRKBXNN-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.17
Rot. Bonds4

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

2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 114737904) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID114737904
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCCC(C)SCc1nc2c(c(C(F)(F)F)n1)CNCC2
InChIInChI=1S/C13H18F3N3S/c1-3-8(2)20-7-11-18-10-4-5-17-6-9(10)12(19-11)13(14,15)16/h8,17H,3-7H2,1-2H3
InChIKeyUPBDDRCLRKBXNN-UHFFFAOYSA-N
XLogP3.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 114737904) is 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CCC(C)SCc1nc2c(c(C(F)(F)F)n1)CNCC2.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is UPBDDRCLRKBXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-3-8(2)20-7-11-18-10-4-5-17-6-9(10)12(19-11)13(14,15)16/h8,17H,3-7H2,1-2H3.
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 305.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 114737904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).