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

C21H16Cl2N4O4 — CID 59509174

IUPAC2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C21H16Cl2N4O4/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/h3-10,25H,1-2H3,(H,28,29)
InChIKeyLURUYAYOLFMHBR-UHFFFAOYSA-N
MW459.29 g/mol
LogP5.16
Rot. Bonds6

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

2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid (PubChem CID 59509174) has the molecular formula C21H16Cl2N4O4 and a molecular weight of 459.29 g/mol. Its IUPAC name is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid
PubChem CID59509174
Molecular FormulaC21H16Cl2N4O4
Molecular Weight459.29 g/mol
Exact Mass458.05
IUPAC Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C21H16Cl2N4O4/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/h3-10,25H,1-2H3,(H,28,29)
InChIKeyLURUYAYOLFMHBR-UHFFFAOYSA-N
XLogP5.16
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid (CID 59509174) is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid is 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?
The InChIKey is LURUYAYOLFMHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4/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/h3-10,25H,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?
2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoic acid has a molecular weight of 459.29 g/mol, XLogP of 5.16, 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 is sourced from PubChem (CID 59509174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).