2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium

C27H30Cl2N5O2+ — CID 5327911

IUPAC2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C27H29Cl2N5O2/c1-5-34(4,6-2)14-15-36-20-12-10-19(11-13-20)31-27-30-17-18-16-21(26(35)33(3)25(18)32-27)24-22(28)8-7-9-23(24)29/h7-13,16-17H,5-6,14-15H2,1-4H3/p+1
InChIKeyPKKMIHJGXZABIL-UHFFFAOYSA-O
MW527.48 g/mol
LogP5.91
Rot. Bonds9

About 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium

2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium (PubChem CID 5327911) has the molecular formula C27H30Cl2N5O2+ and a molecular weight of 527.48 g/mol. Its IUPAC name is 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium
PubChem CID5327911
Molecular FormulaC27H30Cl2N5O2+
Molecular Weight527.48 g/mol
Exact Mass526.18
IUPAC Name2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C27H29Cl2N5O2/c1-5-34(4,6-2)14-15-36-20-12-10-19(11-13-20)31-27-30-17-18-16-21(26(35)33(3)25(18)32-27)24-22(28)8-7-9-23(24)29/h7-13,16-17H,5-6,14-15H2,1-4H3/p+1
InChIKeyPKKMIHJGXZABIL-UHFFFAOYSA-O
XLogP5.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium?
The IUPAC name of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium (CID 5327911) is 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium.
What is the SMILES notation for 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium?
The canonical SMILES for 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium is CC[N+](C)(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium?
The InChIKey is PKKMIHJGXZABIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-5-34(4,6-2)14-15-36-20-12-10-19(11-13-20)31-27-30-17-18-16-21(26(35)33(3)25(18)32-27)24-22(28)8-7-9-23(24)29/h7-13,16-17H,5-6,14-15H2,1-4H3/p+1.
What are the key properties of 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium?
2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium has a molecular weight of 527.48 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethyl-diethyl-methylazanium is sourced from PubChem (CID 5327911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).