4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide

C19H19N5O4S — CID 18585301

IUPAC4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide
SMILESCc1cnc2c(c1SCC(=O)Nc1ccc(C(N)=O)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H19N5O4S/c1-10-8-21-17-14(18(27)24(3)19(28)23(17)2)15(10)29-9-13(25)22-12-6-4-11(5-7-12)16(20)26/h4-8H,9H2,1-3H3,(H2,20,26)(H,22,25)
InChIKeyOKTBZKZTOLSFFG-UHFFFAOYSA-N
MW413.46 g/mol
LogP0.77
Rot. Bonds5

About 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide

4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide (PubChem CID 18585301) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide
PubChem CID18585301
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide
SMILESCc1cnc2c(c1SCC(=O)Nc1ccc(C(N)=O)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H19N5O4S/c1-10-8-21-17-14(18(27)24(3)19(28)23(17)2)15(10)29-9-13(25)22-12-6-4-11(5-7-12)16(20)26/h4-8H,9H2,1-3H3,(H2,20,26)(H,22,25)
InChIKeyOKTBZKZTOLSFFG-UHFFFAOYSA-N
XLogP0.77
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424287
2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 41084970
4-[(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)amino]benzamide
CID 16845222
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585373
N-naphthalen-1-yl-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585279
methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 26844400
N-(4-chlorophenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 26844286
4-[[2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 26841341
N-(5-chloro-2-methoxyphenyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585332
N-(3,4-dichlorophenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 41085062
N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827563
N-[(2-chlorophenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424315

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide (CID 18585301) is 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide is Cc1cnc2c(c1SCC(=O)Nc1ccc(C(N)=O)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is OKTBZKZTOLSFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-10-8-21-17-14(18(27)24(3)19(28)23(17)2)15(10)29-9-13(25)22-12-6-4-11(5-7-12)16(20)26/h4-8H,9H2,1-3H3,(H2,20,26)(H,22,25).
What are the key properties of 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide?
4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 413.46 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 18585301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).