6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H22N4O3S — CID 24921871

IUPAC6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c(-c2ccc(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)cn2)c1
InChIInChI=1S/C21H22N4O3S/c1-27-14-4-6-19(28-2)15(9-14)17-5-3-13(10-22-17)11-25-8-7-18-16(12-25)20(26)24-21(29)23-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,23,24,26,29)
InChIKeyQQMGZCIVHOVRBR-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.07
Rot. Bonds5

About 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24921871) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24921871
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c(-c2ccc(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)cn2)c1
InChIInChI=1S/C21H22N4O3S/c1-27-14-4-6-19(28-2)15(9-14)17-5-3-13(10-22-17)11-25-8-7-18-16(12-25)20(26)24-21(29)23-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,23,24,26,29)
InChIKeyQQMGZCIVHOVRBR-UHFFFAOYSA-N
XLogP3.07
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921934
6-[(6-bromo-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921178
6-[(4-ethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927402
2-sulfanylidene-6-[(2,4,6-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924531
6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921850
6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945800
6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923754
6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945798
6-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926607
6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24922984
7-[(6-chloro-3-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935536
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923005

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24921871) is 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(OC)c(-c2ccc(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)cn2)c1.
What is the InChIKey of 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QQMGZCIVHOVRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-14-4-6-19(28-2)15(9-14)17-5-3-13(10-22-17)11-25-8-7-18-16(12-25)20(26)24-21(29)23-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,23,24,26,29).
What are the key properties of 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 410.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24921871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).