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

C22H17Cl2N5O2 — CID 90369679

IUPAC2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O/C=C/N)cc3)nc21
InChIInChI=1S/C22H17Cl2N5O2/c1-29-20-13(11-16(21(29)30)19-17(23)3-2-4-18(19)24)12-26-22(28-20)27-14-5-7-15(8-6-14)31-10-9-25/h2-12H,25H2,1H3,(H,26,27,28)/b10-9+
InChIKeyBMIQTOXOSDBABQ-MDZDMXLPSA-N
MW454.32 g/mol
LogP4.85
Rot. Bonds5

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

2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 90369679) has the molecular formula C22H17Cl2N5O2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID90369679
Molecular FormulaC22H17Cl2N5O2
Molecular Weight454.32 g/mol
Exact Mass453.08
IUPAC Name2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O/C=C/N)cc3)nc21
InChIInChI=1S/C22H17Cl2N5O2/c1-29-20-13(11-16(21(29)30)19-17(23)3-2-4-18(19)24)12-26-22(28-20)27-14-5-7-15(8-6-14)31-10-9-25/h2-12H,25H2,1H3,(H,26,27,28)/b10-9+
InChIKeyBMIQTOXOSDBABQ-MDZDMXLPSA-N
XLogP4.85
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-dichlorophenyl)-2-(4-hydroxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 142923567
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135381980
6-(2,6-dichlorophenyl)-2-[4-[2-[ethyl(methyl)amino]ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 167312582
6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10006987
6-(2,6-dichlorophenyl)-2-[3-(1-hydroxyethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 53348083
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
6-(2,6-dichlorophenyl)-2-[3-(ethoxymethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 142857829
2-anilino-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 141354763
2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 58478361
6-(2,6-dichlorophenyl)-8-ethyl-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 5327890
6-(2,6-dichlorophenyl)-2-(4-methanimidoylanilino)-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 90201090
4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid
CID 11690310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 90369679) is 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O/C=C/N)cc3)nc21.
What is the InChIKey of 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BMIQTOXOSDBABQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2/c1-29-20-13(11-16(21(29)30)19-17(23)3-2-4-18(19)24)12-26-22(28-20)27-14-5-7-15(8-6-14)31-10-9-25/h2-12H,25H2,1H3,(H,26,27,28)/b10-9+.
What are the key properties of 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 454.32 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-aminoethenoxy]anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90369679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).