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

C44H36Cl4N8O8 — CID 158854955

IUPAC2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone
SMILESCOCC(=O)c1cc(OC)cc(OC)c1-c1nc2ncccn2c1Nc1c(Cl)cccc1Cl.COc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C23H20Cl2N4O4.C21H16Cl2N4O4/c1-31-12-17(30)14-10-13(32-2)11-18(33-3)19(14)21-22(29-9-5-8-26-23(29)28-21)27-20-15(24)6-4-7-16(20)25;1-30-11-9-12(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/h4-11,27H,12H2,1-3H3;3-10,25H,1-2H3,(H,28,29)
InChIKeyIZXVRKGORZGQKD-UHFFFAOYSA-N
MW946.63 g/mol
LogP10.46
Rot. Bonds14

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

2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone (PubChem CID 158854955) has the molecular formula C44H36Cl4N8O8 and a molecular weight of 946.63 g/mol. Its IUPAC name is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone.

Molecular Properties

Compound Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone
PubChem CID158854955
Molecular FormulaC44H36Cl4N8O8
Molecular Weight946.63 g/mol
Exact Mass944.14
IUPAC Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone
SMILESCOCC(=O)c1cc(OC)cc(OC)c1-c1nc2ncccn2c1Nc1c(Cl)cccc1Cl.COc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C23H20Cl2N4O4.C21H16Cl2N4O4/c1-31-12-17(30)14-10-13(32-2)11-18(33-3)19(14)21-22(29-9-5-8-26-23(29)28-21)27-20-15(24)6-4-7-16(20)25;1-30-11-9-12(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/h4-11,27H,12H2,1-3H3;3-10,25H,1-2H3,(H,28,29)
InChIKeyIZXVRKGORZGQKD-UHFFFAOYSA-N
XLogP10.46
TPSA184.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.63
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone with MolForge

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Related Compounds

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-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-N,3,5-trimethoxybenzamide
CID 25260753
2-[3-(2,6-Dichlorophenylamino)imidazo-[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide
CID 25260754
2-[3-(2,6-dichloro-3-methylanilino)imidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-3,5-dimethoxybenzamide
CID 25260910
2-[3-(2,6-Dichlorophenylamino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid
CID 59509174
2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-N'-(2,2-dimethylpropanoyl)-3,5-dimethoxybenzohydrazide
CID 59509180
tert-butyl N'-{2-[3-(2,6-dichlorophenylamino)-imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl}hydrazinecarboxylate
CID 67542813
2-[3-(2,6-Dichlorophenylamino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide hydrochloride
CID 67543381
2-[3-(2,6-dichlorophenylamino)imidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-3,5-dimethoxybenzamide
CID 67545460
2-[3-(2,6-Dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide
CID 87439542
2-[3-(2,6-Dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;ethane
CID 143790761
[[2-[3-(2,6-Dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]carbamic acid
CID 153927699

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;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone?
The IUPAC name of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone (CID 158854955) is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone.
What is the SMILES notation for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone?
The canonical SMILES for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone is COCC(=O)c1cc(OC)cc(OC)c1-c1nc2ncccn2c1Nc1c(Cl)cccc1Cl.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;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone?
The InChIKey is IZXVRKGORZGQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4.C21H16Cl2N4O4/c1-31-12-17(30)14-10-13(32-2)11-18(33-3)19(14)21-22(29-9-5-8-26-23(29)28-21)27-20-15(24)6-4-7-16(20)25;1-30-11-9-12(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/h4-11,27H,12H2,1-3H3;3-10,25H,1-2H3,(H,28,29).
What are the key properties of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone?
2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone has a molecular weight of 946.63 g/mol, XLogP of 10.46, 14 rotatable bonds, 3 hydrogen bond donors, and 15 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;1-[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxyphenyl]-2-methoxyethanone is sourced from PubChem (CID 158854955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).