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

C26H27Cl2N5O2 — CID 5327908

IUPAC6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)12-13-35-19-9-6-8-18(15-19)30-26-29-16-17-14-20(25(34)32(3)24(17)31-26)23-21(27)10-7-11-22(23)28/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,30,31)
InChIKeyTXIHQMLNWLFVHM-UHFFFAOYSA-N
MW512.44 g/mol
LogP5.77
Rot. Bonds9

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

6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5327908) has the molecular formula C26H27Cl2N5O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5327908
Molecular FormulaC26H27Cl2N5O2
Molecular Weight512.44 g/mol
Exact Mass511.15
IUPAC Name6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)12-13-35-19-9-6-8-18(15-19)30-26-29-16-17-14-20(25(34)32(3)24(17)31-26)23-21(27)10-7-11-22(23)28/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,30,31)
InChIKeyTXIHQMLNWLFVHM-UHFFFAOYSA-N
XLogP5.77
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 5327908) is 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is CCN(CC)CCOc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is TXIHQMLNWLFVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)12-13-35-19-9-6-8-18(15-19)30-26-29-16-17-14-20(25(34)32(3)24(17)31-26)23-21(27)10-7-11-22(23)28/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 512.44 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[3-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5327908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).