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

C17H17N3O2S — CID 24911227

IUPAC6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESOc1ccc2c(c1)C=C(CN1CCc3[nH]c(=S)ncc3C1)CO2
InChIInChI=1S/C17H17N3O2S/c21-14-1-2-16-12(6-14)5-11(10-22-16)8-20-4-3-15-13(9-20)7-18-17(23)19-15/h1-2,5-7,21H,3-4,8-10H2,(H,18,19,23)
InChIKeyKZVPJWRBPOMJBV-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.68
Rot. Bonds2

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

6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24911227) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24911227
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESOc1ccc2c(c1)C=C(CN1CCc3[nH]c(=S)ncc3C1)CO2
InChIInChI=1S/C17H17N3O2S/c21-14-1-2-16-12(6-14)5-11(10-22-16)8-20-4-3-15-13(9-20)7-18-17(23)19-15/h1-2,5-7,21H,3-4,8-10H2,(H,18,19,23)
InChIKeyKZVPJWRBPOMJBV-UHFFFAOYSA-N
XLogP2.68
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione with MolForge

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Related Compounds

2-[6-(2,5-Dimethoxyphenyl)-2-thioxo(3-hydropyrimidin-5-yl)]-4-methoxyphenol
CID 1283498
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909652
6-(2H-chromen-3-ylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24911563
6-[(6-hydroxy-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918576
6-[(2,3-Diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928240
6-[(2,3-Dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928345
6-[(2,5-Diethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928744
6-[(2,5-Dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928807
6-[(2-Ethoxy-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929353
6-[(2-Ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929374
6-[(2-Hydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929710
Potassium 9-methoxy-5H-chromeno[4,3-D]pyrimidine-2-thiol
CID 145869387

Frequently Asked Questions

What is the IUPAC name of 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24911227) is 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Oc1ccc2c(c1)C=C(CN1CCc3[nH]c(=S)ncc3C1)CO2.
What is the InChIKey of 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is KZVPJWRBPOMJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-14-1-2-16-12(6-14)5-11(10-22-16)8-20-4-3-15-13(9-20)7-18-17(23)19-15/h1-2,5-7,21H,3-4,8-10H2,(H,18,19,23).
What are the key properties of 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 327.41 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-hydroxy-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24911227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).