6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C25H25Cl2N5O2 — CID 5327907

IUPAC6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCN(C)CCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)
InChIKeyKSCDJRWPBJOREH-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.38
Rot. Bonds8

About 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5327907) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5327907
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCN(C)CCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30)
InChIKeyKSCDJRWPBJOREH-UHFFFAOYSA-N
XLogP5.38
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 5327907) is 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is CN(C)CCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KSCDJRWPBJOREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-31(2)12-5-13-34-18-10-8-17(9-11-18)29-25-28-15-16-14-19(24(33)32(3)23(16)30-25)22-20(26)6-4-7-21(22)27/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,28,29,30).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 498.41 g/mol, XLogP of 5.38, 8 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-[4-[3-(dimethylamino)propoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5327907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).