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

C26H24Cl2N4O3 — CID 5327903

IUPACethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C26H24Cl2N4O3/c1-3-35-22(33)9-4-6-16-10-12-18(13-11-16)30-26-29-15-17-14-19(25(34)32(2)24(17)31-26)23-20(27)7-5-8-21(23)28/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,29,30,31)
InChIKeyNXHGGDQABDGSFK-UHFFFAOYSA-N
MW511.41 g/mol
LogP5.93
Rot. Bonds8

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

ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate (PubChem CID 5327903) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate
PubChem CID5327903
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC Nameethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C26H24Cl2N4O3/c1-3-35-22(33)9-4-6-16-10-12-18(13-11-16)30-26-29-15-17-14-19(25(34)32(2)24(17)31-26)23-20(27)7-5-8-21(23)28/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,29,30,31)
InChIKeyNXHGGDQABDGSFK-UHFFFAOYSA-N
XLogP5.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate (CID 5327903) is ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate is CCOC(=O)CCCc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.
What is the InChIKey of ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate?
The InChIKey is NXHGGDQABDGSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-3-35-22(33)9-4-6-16-10-12-18(13-11-16)30-26-29-15-17-14-19(25(34)32(2)24(17)31-26)23-20(27)7-5-8-21(23)28/h5,7-8,10-15H,3-4,6,9H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate?
ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate has a molecular weight of 511.41 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]butanoate is sourced from PubChem (CID 5327903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).