3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid

C21H14Cl2N4O3 — CID 5327916

IUPAC3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21
InChIInChI=1S/C21H14Cl2N4O3/c1-27-18-12(9-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-21(26-18)25-13-5-2-4-11(8-13)20(29)30/h2-10H,1H3,(H,29,30)(H,24,25,26)
InChIKeyRBURTLAMOSHNGX-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.74
Rot. Bonds4

About 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid

3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 5327916) has the molecular formula C21H14Cl2N4O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid
PubChem CID5327916
Molecular FormulaC21H14Cl2N4O3
Molecular Weight441.27 g/mol
Exact Mass440.04
IUPAC Name3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21
InChIInChI=1S/C21H14Cl2N4O3/c1-27-18-12(9-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-21(26-18)25-13-5-2-4-11(8-13)20(29)30/h2-10H,1H3,(H,29,30)(H,24,25,26)
InChIKeyRBURTLAMOSHNGX-UHFFFAOYSA-N
XLogP4.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid (CID 5327916) is 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21.
What is the InChIKey of 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is RBURTLAMOSHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O3/c1-27-18-12(9-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-21(26-18)25-13-5-2-4-11(8-13)20(29)30/h2-10H,1H3,(H,29,30)(H,24,25,26).
What are the key properties of 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 441.27 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 5327916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).