2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride

C21H19Cl3N6O3 — CID 67543381

IUPAC2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride
SMILESCOc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)NN)c1.Cl
InChIInChI=1S/C21H18Cl2N6O3.ClH/c1-31-11-9-12(20(30)28-24)16(15(10-11)32-2)18-19(29-8-4-7-25-21(29)27-18)26-17-13(22)5-3-6-14(17)23;/h3-10,26H,24H2,1-2H3,(H,28,30);1H
InChIKeyMEVDPODSGQTQCF-UHFFFAOYSA-N
MW509.78 g/mol
LogP4.49
Rot. Bonds6

About 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride

2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride (PubChem CID 67543381) has the molecular formula C21H19Cl3N6O3 and a molecular weight of 509.78 g/mol. Its IUPAC name is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride.

Molecular Properties

Compound Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride
PubChem CID67543381
Molecular FormulaC21H19Cl3N6O3
Molecular Weight509.78 g/mol
Exact Mass508.06
IUPAC Name2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride
SMILESCOc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)NN)c1.Cl
InChIInChI=1S/C21H18Cl2N6O3.ClH/c1-31-11-9-12(20(30)28-24)16(15(10-11)32-2)18-19(29-8-4-7-25-21(29)27-18)26-17-13(22)5-3-6-14(17)23;/h3-10,26H,24H2,1-2H3,(H,28,30);1H
InChIKeyMEVDPODSGQTQCF-UHFFFAOYSA-N
XLogP4.49
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.78
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-dimethoxybenzohydrazide;hydrochloride?
The IUPAC name of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride (CID 67543381) is 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride.
What is the SMILES notation for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride?
The canonical SMILES for 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride is COc1cc(OC)c(-c2nc3ncccn3c2Nc2c(Cl)cccc2Cl)c(C(=O)NN)c1.Cl.
What is the InChIKey of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride?
The InChIKey is MEVDPODSGQTQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O3.ClH/c1-31-11-9-12(20(30)28-24)16(15(10-11)32-2)18-19(29-8-4-7-25-21(29)27-18)26-17-13(22)5-3-6-14(17)23;/h3-10,26H,24H2,1-2H3,(H,28,30);1H.
What are the key properties of 2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride?
2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzohydrazide;hydrochloride has a molecular weight of 509.78 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 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]-3,5-dimethoxybenzohydrazide;hydrochloride is sourced from PubChem (CID 67543381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).