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

C22H25FN4O3S — CID 26844494

IUPAC2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)Cc1cnc2c(c1SCC(=O)NCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H25FN4O3S/c1-13(2)9-15-11-25-20-18(21(29)27(4)22(30)26(20)3)19(15)31-12-17(28)24-10-14-5-7-16(23)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)
InChIKeyLFEOZZDMETVUFD-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.38
Rot. Bonds7

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

2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 26844494) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID26844494
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)Cc1cnc2c(c1SCC(=O)NCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H25FN4O3S/c1-13(2)9-15-11-25-20-18(21(29)27(4)22(30)26(20)3)19(15)31-12-17(28)24-10-14-5-7-16(23)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)
InChIKeyLFEOZZDMETVUFD-UHFFFAOYSA-N
XLogP2.38
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.38
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-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 26844494) is 2-[1,3-dimethyl-6-(2-methylpropyl)-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-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is CC(C)Cc1cnc2c(c1SCC(=O)NCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is LFEOZZDMETVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-13(2)9-15-11-25-20-18(21(29)27(4)22(30)26(20)3)19(15)31-12-17(28)24-10-14-5-7-16(23)8-6-14/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,28).
What are the key properties of 2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 444.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 26844494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).