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

C20H21FN4O3S — CID 7424338

IUPAC2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1cnc2c(c1SCC(=O)NCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H21FN4O3S/c1-4-13-10-23-18-16(19(27)25(3)20(28)24(18)2)17(13)29-11-15(26)22-9-12-5-7-14(21)8-6-12/h5-8,10H,4,9,11H2,1-3H3,(H,22,26)
InChIKeyHPGGGEQXIZCNBU-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.74
Rot. Bonds6

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

2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 7424338) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID7424338
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1cnc2c(c1SCC(=O)NCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H21FN4O3S/c1-4-13-10-23-18-16(19(27)25(3)20(28)24(18)2)17(13)29-11-15(26)22-9-12-5-7-14(21)8-6-12/h5-8,10H,4,9,11H2,1-3H3,(H,22,26)
InChIKeyHPGGGEQXIZCNBU-UHFFFAOYSA-N
XLogP1.74
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 7424338) is 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is CCc1cnc2c(c1SCC(=O)NCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is HPGGGEQXIZCNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-4-13-10-23-18-16(19(27)25(3)20(28)24(18)2)17(13)29-11-15(26)22-9-12-5-7-14(21)8-6-12/h5-8,10H,4,9,11H2,1-3H3,(H,22,26).
What are the key properties of 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 416.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 7424338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).