2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

C11H13F4N3OS — CID 106482732

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C11H13F4N3OS/c12-10(13)11(14,15)5-19-4-8-17-7-1-2-16-3-6(7)9(20)18-8/h10,16H,1-5H2,(H,17,18,20)
InChIKeyHEKNWAFGOQVDPL-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.20
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482732) has the molecular formula C11H13F4N3OS and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482732
Molecular FormulaC11H13F4N3OS
Molecular Weight311.30 g/mol
Exact Mass311.07
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESFC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C11H13F4N3OS/c12-10(13)11(14,15)5-19-4-8-17-7-1-2-16-3-6(7)9(20)18-8/h10,16H,1-5H2,(H,17,18,20)
InChIKeyHEKNWAFGOQVDPL-UHFFFAOYSA-N
XLogP2.20
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482732) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is FC(F)C(F)(F)COCc1nc(=S)c2c([nH]1)CCNC2.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is HEKNWAFGOQVDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3OS/c12-10(13)11(14,15)5-19-4-8-17-7-1-2-16-3-6(7)9(20)18-8/h10,16H,1-5H2,(H,17,18,20).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 311.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).