3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

C21H16F2N4O3S — CID 11950622

IUPAC3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCSc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C21H16F2N4O3S/c1-10-6-7-11(19(28)29)8-12(10)16-13-9-24-21(30)27(18(13)26-20(25-16)31-2)17-14(22)4-3-5-15(17)23/h3-8H,9H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyYMKJCFIUAMKEOV-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.51
Rot. Bonds4

About 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (PubChem CID 11950622) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
PubChem CID11950622
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCSc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C21H16F2N4O3S/c1-10-6-7-11(19(28)29)8-12(10)16-13-9-24-21(30)27(18(13)26-20(25-16)31-2)17-14(22)4-3-5-15(17)23/h3-8H,9H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyYMKJCFIUAMKEOV-UHFFFAOYSA-N
XLogP4.51
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 11950622) is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is CSc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The InChIKey is YMKJCFIUAMKEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c1-10-6-7-11(19(28)29)8-12(10)16-13-9-24-21(30)27(18(13)26-20(25-16)31-2)17-14(22)4-3-5-15(17)23/h3-8H,9H2,1-2H3,(H,24,30)(H,28,29).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid has a molecular weight of 442.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 11950622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).