2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide

C21H23FN4O3S — CID 44827607

IUPAC2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCCCCc1cnc2c(c1SCC(=O)Nc1cccc(F)c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H23FN4O3S/c1-4-5-7-13-11-23-19-17(20(28)26(3)21(29)25(19)2)18(13)30-12-16(27)24-15-9-6-8-14(22)10-15/h6,8-11H,4-5,7,12H2,1-3H3,(H,24,27)
InChIKeyLGOCSLORUCISQJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.84
Rot. Bonds7

About 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide

2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide (PubChem CID 44827607) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
PubChem CID44827607
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCCCCc1cnc2c(c1SCC(=O)Nc1cccc(F)c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H23FN4O3S/c1-4-5-7-13-11-23-19-17(20(28)26(3)21(29)25(19)2)18(13)30-12-16(27)24-15-9-6-8-14(22)10-15/h6,8-11H,4-5,7,12H2,1-3H3,(H,24,27)
InChIKeyLGOCSLORUCISQJ-UHFFFAOYSA-N
XLogP2.84
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 26844380
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 26844378
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 26844389
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
6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione
CID 26844432
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 22579300
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585373
N-(3-chlorophenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 26844352
N-(3-chlorophenyl)-2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 26844535
N-(1,3-benzodioxol-5-yl)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827571
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294

Frequently Asked Questions

What is the IUPAC name of 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide (CID 44827607) is 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide is CCCCc1cnc2c(c1SCC(=O)Nc1cccc(F)c1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide?
The InChIKey is LGOCSLORUCISQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-4-5-7-13-11-23-19-17(20(28)26(3)21(29)25(19)2)18(13)30-12-16(27)24-15-9-6-8-14(22)10-15/h6,8-11H,4-5,7,12H2,1-3H3,(H,24,27).
What are the key properties of 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide?
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide has a molecular weight of 430.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 44827607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).