6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C21H22Cl2N4O5S — CID 118885956

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CS(=O)(=O)CC4C)nc3n(C)c2=O)c1Cl
InChIInChI=1S/C21H22Cl2N4O5S/c1-10-8-33(29,30)9-13(10)25-21-24-7-11-5-12(20(28)27(2)19(11)26-21)16-17(22)14(31-3)6-15(32-4)18(16)23/h5-7,10,13H,8-9H2,1-4H3,(H,24,25,26)
InChIKeyOUSKEFUEBLVHFG-UHFFFAOYSA-N
MW513.40 g/mol
LogP3.16
Rot. Bonds5

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118885956) has the molecular formula C21H22Cl2N4O5S and a molecular weight of 513.40 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID118885956
Molecular FormulaC21H22Cl2N4O5S
Molecular Weight513.40 g/mol
Exact Mass512.07
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CS(=O)(=O)CC4C)nc3n(C)c2=O)c1Cl
InChIInChI=1S/C21H22Cl2N4O5S/c1-10-8-33(29,30)9-13(10)25-21-24-7-11-5-12(20(28)27(2)19(11)26-21)16-17(22)14(31-3)6-15(32-4)18(16)23/h5-7,10,13H,8-9H2,1-4H3,(H,24,25,26)
InChIKeyOUSKEFUEBLVHFG-UHFFFAOYSA-N
XLogP3.16
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 118885956) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CS(=O)(=O)CC4C)nc3n(C)c2=O)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OUSKEFUEBLVHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O5S/c1-10-8-33(29,30)9-13(10)25-21-24-7-11-5-12(20(28)27(2)19(11)26-21)16-17(22)14(31-3)6-15(32-4)18(16)23/h5-7,10,13H,8-9H2,1-4H3,(H,24,25,26).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 513.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-[(4-methyl-1,1-dioxothiolan-3-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118885956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).