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

C24H22Cl2N4O4 — CID 10413666

IUPAC6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21
InChIInChI=1S/C24H22Cl2N4O4/c1-30-22-15(9-18(23(30)33)21-19(25)6-3-7-20(21)26)10-27-24(29-22)28-16-5-2-4-14(8-16)12-34-13-17(32)11-31/h2-10,17,31-32H,11-13H2,1H3,(H,27,28,29)
InChIKeyXWTBASUJPOEBBZ-UHFFFAOYSA-N
MW501.37 g/mol
LogP3.92
Rot. Bonds8

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

6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10413666) has the molecular formula C24H22Cl2N4O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID10413666
Molecular FormulaC24H22Cl2N4O4
Molecular Weight501.37 g/mol
Exact Mass500.10
IUPAC Name6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21
InChIInChI=1S/C24H22Cl2N4O4/c1-30-22-15(9-18(23(30)33)21-19(25)6-3-7-20(21)26)10-27-24(29-22)28-16-5-2-4-14(8-16)12-34-13-17(32)11-31/h2-10,17,31-32H,11-13H2,1H3,(H,27,28,29)
InChIKeyXWTBASUJPOEBBZ-UHFFFAOYSA-N
XLogP3.92
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 10413666) is 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XWTBASUJPOEBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4/c1-30-22-15(9-18(23(30)33)21-19(25)6-3-7-20(21)26)10-27-24(29-22)28-16-5-2-4-14(8-16)12-34-13-17(32)11-31/h2-10,17,31-32H,11-13H2,1H3,(H,27,28,29).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 501.37 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[3-(2,3-dihydroxypropoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10413666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).