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

C21H16Cl2N4O3 — CID 24938205

IUPAC6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIInChI=1S/C21H16Cl2N4O3/c1-30-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
InChIKeyRULLGUMFEOGLLT-UHFFFAOYSA-N
MW443.29 g/mol
LogP4.06
Rot. Bonds5

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

6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 24938205) has the molecular formula C21H16Cl2N4O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
PubChem CID24938205
Molecular FormulaC21H16Cl2N4O3
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC Name6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIInChI=1S/C21H16Cl2N4O3/c1-30-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
InChIKeyRULLGUMFEOGLLT-UHFFFAOYSA-N
XLogP4.06
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (CID 24938205) is 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RULLGUMFEOGLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3/c1-30-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 443.29 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 24938205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).