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

C18H17FN4O3S — CID 7424449

IUPAC2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)ccnc2n(C)c1=O
InChIInChI=1S/C18H17FN4O3S/c1-22-16-15(17(25)23(2)18(22)26)13(7-8-20-16)27-10-14(24)21-9-11-3-5-12(19)6-4-11/h3-8H,9-10H2,1-2H3,(H,21,24)
InChIKeyAYPUMQVSUPVMMP-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.18
Rot. Bonds5

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

2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 7424449) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID7424449
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)ccnc2n(C)c1=O
InChIInChI=1S/C18H17FN4O3S/c1-22-16-15(17(25)23(2)18(22)26)13(7-8-20-16)27-10-14(24)21-9-11-3-5-12(19)6-4-11/h3-8H,9-10H2,1-2H3,(H,21,24)
InChIKeyAYPUMQVSUPVMMP-UHFFFAOYSA-N
XLogP1.18
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 7424449) is 2-(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-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is Cn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)ccnc2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is AYPUMQVSUPVMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-22-16-15(17(25)23(2)18(22)26)13(7-8-20-16)27-10-14(24)21-9-11-3-5-12(19)6-4-11/h3-8H,9-10H2,1-2H3,(H,21,24).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 388.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 7424449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).