5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione

C13H15N3O2S — CID 106520720

IUPAC5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione
SMILESCCCOc1cncc(-c2[nH]cnc(=S)c2OC)c1
InChIInChI=1S/C13H15N3O2S/c1-3-4-18-10-5-9(6-14-7-10)11-12(17-2)13(19)16-8-15-11/h5-8H,3-4H2,1-2H3,(H,15,16,19)
InChIKeyDEHNIMJPXCRVTI-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.00
Rot. Bonds5

About 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione

5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione (PubChem CID 106520720) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione
PubChem CID106520720
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione
SMILESCCCOc1cncc(-c2[nH]cnc(=S)c2OC)c1
InChIInChI=1S/C13H15N3O2S/c1-3-4-18-10-5-9(6-14-7-10)11-12(17-2)13(19)16-8-15-11/h5-8H,3-4H2,1-2H3,(H,15,16,19)
InChIKeyDEHNIMJPXCRVTI-UHFFFAOYSA-N
XLogP3.00
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-2-thione
CID 106520729
5-ethyl-4-(5-propoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136769899
6-(3,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106519161
5-methoxy-6-(4-methoxy-2-methylphenyl)-1H-pyrimidine-4-thione
CID 106518594
6-(5-propoxy-3-pyridinyl)pyridin-3-ol
CID 83129184
6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione
CID 106515020
4-(5-fluoro-3-pyridinyl)-5-methoxy-1H-pyrimidin-6-one
CID 136692261
4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 106520742
2,5-dichloro-4-(5-propoxy-3-pyridinyl)phenol
CID 107663404
4-methyl-5-(5-propoxy-3-pyridinyl)pyridine-3-carboxylic acid
CID 167815932
3-methyl-5-(3-propoxyphenyl)pyridine
CID 143608383
2-[2-oxo-4-(5-propoxy-3-pyridinyl)-1-pyridinyl]acetic acid
CID 167839939

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione (CID 106520720) is 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione is CCCOc1cncc(-c2[nH]cnc(=S)c2OC)c1.
What is the InChIKey of 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione?
The InChIKey is DEHNIMJPXCRVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-4-18-10-5-9(6-14-7-10)11-12(17-2)13(19)16-8-15-11/h5-8H,3-4H2,1-2H3,(H,15,16,19).
What are the key properties of 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione?
5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione has a molecular weight of 277.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106520720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).