6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C15H15F2N3OS — CID 24928912

IUPAC6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(F)c(CN2CCc3[nH]c(=S)ncc3C2)c(F)c1
InChIInChI=1S/C15H15F2N3OS/c1-21-10-4-12(16)11(13(17)5-10)8-20-3-2-14-9(7-20)6-18-15(22)19-14/h4-6H,2-3,7-8H2,1H3,(H,18,19,22)
InChIKeyCKGZEVJXFHDISE-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.98
Rot. Bonds3

About 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24928912) has the molecular formula C15H15F2N3OS and a molecular weight of 323.37 g/mol. Its IUPAC name is 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24928912
Molecular FormulaC15H15F2N3OS
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(F)c(CN2CCc3[nH]c(=S)ncc3C2)c(F)c1
InChIInChI=1S/C15H15F2N3OS/c1-21-10-4-12(16)11(13(17)5-10)8-20-3-2-14-9(7-20)6-18-15(22)19-14/h4-6H,2-3,7-8H2,1H3,(H,18,19,22)
InChIKeyCKGZEVJXFHDISE-UHFFFAOYSA-N
XLogP2.98
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24928912) is 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1cc(F)c(CN2CCc3[nH]c(=S)ncc3C2)c(F)c1.
What is the InChIKey of 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is CKGZEVJXFHDISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3OS/c1-21-10-4-12(16)11(13(17)5-10)8-20-3-2-14-9(7-20)6-18-15(22)19-14/h4-6H,2-3,7-8H2,1H3,(H,18,19,22).
What are the key properties of 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 323.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24928912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).