2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C12H14F3N3OS — CID 114741976

IUPAC2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C2CSCCO2)nc2c1CCNC2
InChIInChI=1S/C12H14F3N3OS/c13-12(14,15)10-7-1-2-16-5-8(7)17-11(18-10)9-6-20-4-3-19-9/h9,16H,1-6H2
InChIKeyYFUHZXKYWFRTEQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.95
Rot. Bonds1

About 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114741976) has the molecular formula C12H14F3N3OS and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114741976
Molecular FormulaC12H14F3N3OS
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC Name2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C2CSCCO2)nc2c1CCNC2
InChIInChI=1S/C12H14F3N3OS/c13-12(14,15)10-7-1-2-16-5-8(7)17-11(18-10)9-6-20-4-3-19-9/h9,16H,1-6H2
InChIKeyYFUHZXKYWFRTEQ-UHFFFAOYSA-N
XLogP1.95
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114741976) is 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is FC(F)(F)c1nc(C2CSCCO2)nc2c1CCNC2.
What is the InChIKey of 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is YFUHZXKYWFRTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c13-12(14,15)10-7-1-2-16-5-8(7)17-11(18-10)9-6-20-4-3-19-9/h9,16H,1-6H2.
What are the key properties of 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 305.33 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114741976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).