3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide

C22H19F2N5O3S — CID 143596990

IUPAC3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2nc(SOC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C22H19F2N5O3S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(18-15(23)5-4-6-16(18)24)19(14)28-21(27-17)33-32-3/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyGHVTXJXGHPOZLN-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.10
Rot. Bonds5

About 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide

3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide (PubChem CID 143596990) has the molecular formula C22H19F2N5O3S and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
PubChem CID143596990
Molecular FormulaC22H19F2N5O3S
Molecular Weight471.49 g/mol
Exact Mass471.12
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2nc(SOC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C22H19F2N5O3S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(18-15(23)5-4-6-16(18)24)19(14)28-21(27-17)33-32-3/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyGHVTXJXGHPOZLN-UHFFFAOYSA-N
XLogP4.10
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide (CID 143596990) is 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2nc(SOC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The InChIKey is GHVTXJXGHPOZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(18-15(23)5-4-6-16(18)24)19(14)28-21(27-17)33-32-3/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide has a molecular weight of 471.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 143596990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).