6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one

C26H24Cl2N4O7 — CID 46186883

About 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 46186883) has the molecular formula C26H24Cl2N4O7 and a molecular weight of 575.41 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 46186883
• Molecular Formula: C26H24Cl2N4O7
• Molecular Weight: 575.41 g/mol
• Exact Mass: 574.10
• IUPAC Name: 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nc21
• InChI: InChI=1S/C26H24Cl2N4O7/c1-32-23-12(9-15(24(32)37)19-16(27)3-2-4-17(19)28)10-29-26(31-23)30-13-5-7-14(8-6-13)38-25-22(36)21(35)20(34)18(11-33)39-25/h2-10,18,20-22,25,33-36H,11H2,1H3,(H,29,30,31)/t18-,20+,21+,22-,25-/m1/s1
• InChIKey: APPAUNZXIPSWAS-XCXOWRKTSA-N
• XLogP: 2.22
• TPSA: 159.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.41
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one (CID 46186883) is 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nc21.

What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is APPAUNZXIPSWAS-XCXOWRKTSA-N. The full InChI is InChI=1S/C26H24Cl2N4O7/c1-32-23-12(9-15(24(32)37)19-16(27)3-2-4-17(19)28)10-29-26(31-23)30-13-5-7-14(8-6-13)38-25-22(36)21(35)20(34)18(11-33)39-25/h2-10,18,20-22,25,33-36H,11H2,1H3,(H,29,30,31)/t18-,20+,21+,22-,25-/m1/s1.

What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 575.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 46186883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).