2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide

C22H19Cl2N5O4 — CID 87439542

IUPAC2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(N)=O)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(OC)c1OC
InChIInChI=1S/C22H19Cl2N5O4/c1-31-14-10-11(20(25)30)15(19(33-3)18(14)32-2)17-21(29-9-5-8-26-22(29)28-17)27-16-12(23)6-4-7-13(16)24/h4-10,27H,1-3H3,(H2,25,30)
InChIKeyRNKZTDGLKOUROK-UHFFFAOYSA-N
MW488.33 g/mol
LogP4.57
Rot. Bonds7

About 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide

2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 87439542) has the molecular formula C22H19Cl2N5O4 and a molecular weight of 488.33 g/mol. Its IUPAC name is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID87439542
Molecular FormulaC22H19Cl2N5O4
Molecular Weight488.33 g/mol
Exact Mass487.08
IUPAC Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(N)=O)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(OC)c1OC
InChIInChI=1S/C22H19Cl2N5O4/c1-31-14-10-11(20(25)30)15(19(33-3)18(14)32-2)17-21(29-9-5-8-26-22(29)28-17)27-16-12(23)6-4-7-13(16)24/h4-10,27H,1-3H3,(H2,25,30)
InChIKeyRNKZTDGLKOUROK-UHFFFAOYSA-N
XLogP4.57
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-3,4,5-trimethoxybenzamide?
The IUPAC name of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide (CID 87439542) is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(N)=O)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(OC)c1OC.
What is the InChIKey of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is RNKZTDGLKOUROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O4/c1-31-14-10-11(20(25)30)15(19(33-3)18(14)32-2)17-21(29-9-5-8-26-22(29)28-17)27-16-12(23)6-4-7-13(16)24/h4-10,27H,1-3H3,(H2,25,30).
What are the key properties of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide?
2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 488.33 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 87439542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).