methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C20H24N4O4S — CID 135631445

IUPACmethyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCN1CCc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C20H24N4O4S/c1-3-9-24-10-8-16-15(11-24)18(26)23-20(22-16)29-12-17(25)21-14-6-4-13(5-7-14)19(27)28-2/h4-7H,3,8-12H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyJYITWYJRZYABGH-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.06
Rot. Bonds7

About methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135631445) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135631445
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Namemethyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCN1CCc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C20H24N4O4S/c1-3-9-24-10-8-16-15(11-24)18(26)23-20(22-16)29-12-17(25)21-14-6-4-13(5-7-14)19(27)28-2/h4-7H,3,8-12H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyJYITWYJRZYABGH-UHFFFAOYSA-N
XLogP2.06
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135631427
N-(2-chloro-4-methylphenyl)-2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135631424
2-[(6-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 135810195
N-(2-chloro-4-fluorophenyl)-2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135631460
N-(4-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135810191
2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135631318
N-cyclohexyl-2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135631399
ethyl 4-[[2-[[4-oxo-6-[(1R)-1-phenylethyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 135958660
2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135631250
2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135914952
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135922219
N-(4-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773906

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135631445) is methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCCN1CCc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)[nH]c(=O)c2C1.
What is the InChIKey of methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JYITWYJRZYABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-3-9-24-10-8-16-15(11-24)18(26)23-20(22-16)29-12-17(25)21-14-6-4-13(5-7-14)19(27)28-2/h4-7H,3,8-12H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 416.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-oxo-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135631445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).