6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

C22H18Cl2N4O5S — CID 24936302

IUPAC6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(S(=O)(=O)CCO)c3)nc21
InChIInChI=1S/C22H18Cl2N4O5S/c1-33-28-20-13(10-16(21(28)30)19-17(23)6-3-7-18(19)24)12-25-22(27-20)26-14-4-2-5-15(11-14)34(31,32)9-8-29/h2-7,10-12,29H,8-9H2,1H3,(H,25,26,27)
InChIKeyPVFBQDGUGDBFDW-UHFFFAOYSA-N
MW521.38 g/mol
LogP3.33
Rot. Bonds7

About 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 24936302) has the molecular formula C22H18Cl2N4O5S and a molecular weight of 521.38 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
PubChem CID24936302
Molecular FormulaC22H18Cl2N4O5S
Molecular Weight521.38 g/mol
Exact Mass520.04
IUPAC Name6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(S(=O)(=O)CCO)c3)nc21
InChIInChI=1S/C22H18Cl2N4O5S/c1-33-28-20-13(10-16(21(28)30)19-17(23)6-3-7-18(19)24)12-25-22(27-20)26-14-4-2-5-15(11-14)34(31,32)9-8-29/h2-7,10-12,29H,8-9H2,1H3,(H,25,26,27)
InChIKeyPVFBQDGUGDBFDW-UHFFFAOYSA-N
XLogP3.33
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (CID 24936302) is 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(S(=O)(=O)CCO)c3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PVFBQDGUGDBFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5S/c1-33-28-20-13(10-16(21(28)30)19-17(23)6-3-7-18(19)24)12-25-22(27-20)26-14-4-2-5-15(11-14)34(31,32)9-8-29/h2-7,10-12,29H,8-9H2,1H3,(H,25,26,27).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 521.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[3-(2-hydroxyethylsulfonyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 24936302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).