1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride

C22H30Cl3N7O2 — CID 141459404

About 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride

1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride (PubChem CID 141459404) has the molecular formula C22H30Cl3N7O2 and a molecular weight of 530.89 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
• PubChem CID: 141459404
• Molecular Formula: C22H30Cl3N7O2
• Molecular Weight: 530.89 g/mol
• Exact Mass: 529.15
• IUPAC Name: 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
• SMILES: CON=Cc1c(N)ncnc1N1CCN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2Cl)CC1.Cl
• InChI: InChI=1S/C22H29Cl2N7O2.ClH/c1-14(2)26-11-17(16-5-4-15(23)10-19(16)24)22(32)31-8-6-30(7-9-31)21-18(12-29-33-3)20(25)27-13-28-21;/h4-5,10,12-14,17,26H,6-9,11H2,1-3H3,(H2,25,27,28);1H
• InChIKey: KAWRGBHNJCJJGI-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 108.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.89
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride?

The IUPAC name of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride (CID 141459404) is 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride.

What is the SMILES notation for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride?

The canonical SMILES for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride is CON=Cc1c(N)ncnc1N1CCN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2Cl)CC1.Cl.

What is the InChIKey of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride?

The InChIKey is KAWRGBHNJCJJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N7O2.ClH/c1-14(2)26-11-17(16-5-4-15(23)10-19(16)24)22(32)31-8-6-30(7-9-31)21-18(12-29-33-3)20(25)27-13-28-21;/h4-5,10,12-14,17,26H,6-9,11H2,1-3H3,(H2,25,27,28);1H.

What are the key properties of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride?

1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride has a molecular weight of 530.89 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 141459404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).