6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C13H16N4OS — CID 24912634

IUPAC6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCc1noc(C)c1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C13H16N4OS/c1-8-11(9(2)18-16-8)7-17-4-3-12-10(6-17)5-14-13(19)15-12/h5H,3-4,6-7H2,1-2H3,(H,14,15,19)
InChIKeyUAYUWYLJYAFKKX-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.30
Rot. Bonds2

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

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24912634) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24912634
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCc1noc(C)c1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C13H16N4OS/c1-8-11(9(2)18-16-8)7-17-4-3-12-10(6-17)5-14-13(19)15-12/h5H,3-4,6-7H2,1-2H3,(H,14,15,19)
InChIKeyUAYUWYLJYAFKKX-UHFFFAOYSA-N
XLogP2.30
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24912634) is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Cc1noc(C)c1CN1CCc2[nH]c(=S)ncc2C1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is UAYUWYLJYAFKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-11(9(2)18-16-8)7-17-4-3-12-10(6-17)5-14-13(19)15-12/h5H,3-4,6-7H2,1-2H3,(H,14,15,19).
What are the key properties of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 276.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24912634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).