2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane

C23H22Cl2N4O4 — CID 143790761

IUPAC2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane
SMILESCC.COc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C21H16Cl2N4O4.C2H6/c1-30-11-9-12(20(28)29)16(15(10-11)31-2)18-19(27-8-4-7-24-21(27)26-18)25-17-13(22)5-3-6-14(17)23;1-2/h3-10,25H,1-2H3,(H,28,29);1-2H3
InChIKeyYUZIQMYPLIHZFG-UHFFFAOYSA-N
MW489.36 g/mol
LogP6.19
Rot. Bonds6

About 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane

2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane (PubChem CID 143790761) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane.

Molecular Properties

Compound Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane
PubChem CID143790761
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane
SMILESCC.COc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C21H16Cl2N4O4.C2H6/c1-30-11-9-12(20(28)29)16(15(10-11)31-2)18-19(27-8-4-7-24-21(27)26-18)25-17-13(22)5-3-6-14(17)23;1-2/h3-10,25H,1-2H3,(H,28,29);1-2H3
InChIKeyYUZIQMYPLIHZFG-UHFFFAOYSA-N
XLogP6.19
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]benzoic acid
CID 135281738
Methyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]benzoate
CID 135335108
5-[2-[3-(2,6-dichloro-4-fluoroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 25262941
4-[(2,4-Dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,5-a]quinoxaline-8-carboxylic acid
CID 171783402
4-[(2,4-Dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid
CID 171783419
4-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoroimidazo[1,5-a]quinoxaline-8-carboxylic acid
CID 175572779
4-[(2,4-Dimethoxyphenyl)methylamino]-1-fluoroimidazo[1,5-a]quinoxaline-8-carboxylic acid
CID 176071326
Methyl 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylate
CID 176125067
1-[(2,4-Dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid
CID 176244615
5-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 25230471
2-[2-[3-(2,6-Dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3-ethyl-5-methoxyphenoxy]acetamide
CID 25260597
2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-N,3,5-trimethoxybenzamide
CID 25260753

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane?
The IUPAC name of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane (CID 143790761) is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane.
What is the SMILES notation for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane?
The canonical SMILES for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane is CC.COc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane?
The InChIKey is YUZIQMYPLIHZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4.C2H6/c1-30-11-9-12(20(28)29)16(15(10-11)31-2)18-19(27-8-4-7-24-21(27)26-18)25-17-13(22)5-3-6-14(17)23;1-2/h3-10,25H,1-2H3,(H,28,29);1-2H3.
What are the key properties of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane?
2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane has a molecular weight of 489.36 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane is sourced from PubChem (CID 143790761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).