2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

C13H13N3OS — CID 106482469

IUPAC2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCc1cnccc1-c1nc(=S)c2c([nH]1)CCOC2
InChIInChI=1S/C13H13N3OS/c1-8-6-14-4-2-9(8)12-15-11-3-5-17-7-10(11)13(18)16-12/h2,4,6H,3,5,7H2,1H3,(H,15,16,18)
InChIKeyZFLNTMPCDOHUPB-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.58
Rot. Bonds1

About 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 106482469) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID106482469
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCc1cnccc1-c1nc(=S)c2c([nH]1)CCOC2
InChIInChI=1S/C13H13N3OS/c1-8-6-14-4-2-9(8)12-15-11-3-5-17-7-10(11)13(18)16-12/h2,4,6H,3,5,7H2,1H3,(H,15,16,18)
InChIKeyZFLNTMPCDOHUPB-UHFFFAOYSA-N
XLogP2.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482539
2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477389
2-(4-propan-2-ylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482517
2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482616
2-[2-(dimethylamino)ethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482498
2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482383
2-(2,2-dimethylpropyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482574
2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 107916141
2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482691
2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477174
2-(2,6-dimethyl-4-pyridinyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 107505164
2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477299

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (CID 106482469) is 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is Cc1cnccc1-c1nc(=S)c2c([nH]1)CCOC2.
What is the InChIKey of 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is ZFLNTMPCDOHUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-8-6-14-4-2-9(8)12-15-11-3-5-17-7-10(11)13(18)16-12/h2,4,6H,3,5,7H2,1H3,(H,15,16,18).
What are the key properties of 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 259.33 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).