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

C13H19N3O2S — CID 106482692

IUPAC2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c3c([nH]2)CCNC3)CCOCC1
InChIInChI=1S/C13H19N3O2S/c1-17-13(3-6-18-7-4-13)12-15-10-2-5-14-8-9(10)11(19)16-12/h14H,2-8H2,1H3,(H,15,16,19)
InChIKeyCTBQRDUKHCXLAE-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.44
Rot. Bonds2

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

2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482692) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482692
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c3c([nH]2)CCNC3)CCOCC1
InChIInChI=1S/C13H19N3O2S/c1-17-13(3-6-18-7-4-13)12-15-10-2-5-14-8-9(10)11(19)16-12/h14H,2-8H2,1H3,(H,15,16,19)
InChIKeyCTBQRDUKHCXLAE-UHFFFAOYSA-N
XLogP1.44
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
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 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482692) is 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is COC1(c2nc(=S)c3c([nH]2)CCNC3)CCOCC1.
What is the InChIKey of 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is CTBQRDUKHCXLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-17-13(3-6-18-7-4-13)12-15-10-2-5-14-8-9(10)11(19)16-12/h14H,2-8H2,1H3,(H,15,16,19).
What are the key properties of 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 281.38 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).