N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C22H16F3N5O3S — CID 5194475

IUPACN-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C22H16F3N5O3S/c1-29-19-17(21(32)30(2)22(29)33)20(28-18(27-19)11-3-5-12(23)6-4-11)34-10-16(31)26-15-8-7-13(24)9-14(15)25/h3-9H,10H2,1-2H3,(H,26,31)
InChIKeyRUWJVTURDFBLOI-UHFFFAOYSA-N
MW487.46 g/mol
LogP2.84
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 5194475) has the molecular formula C22H16F3N5O3S and a molecular weight of 487.46 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID5194475
Molecular FormulaC22H16F3N5O3S
Molecular Weight487.46 g/mol
Exact Mass487.09
IUPAC NameN-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C22H16F3N5O3S/c1-29-19-17(21(32)30(2)22(29)33)20(28-18(27-19)11-3-5-12(23)6-4-11)34-10-16(31)26-15-8-7-13(24)9-14(15)25/h3-9H,10H2,1-2H3,(H,26,31)
InChIKeyRUWJVTURDFBLOI-UHFFFAOYSA-N
XLogP2.84
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 5194475) is N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccc(F)cc3)nc2n(C)c1=O.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is RUWJVTURDFBLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S/c1-29-19-17(21(32)30(2)22(29)33)20(28-18(27-19)11-3-5-12(23)6-4-11)34-10-16(31)26-15-8-7-13(24)9-14(15)25/h3-9H,10H2,1-2H3,(H,26,31).
What are the key properties of N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 487.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 5194475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).