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

C22H29Cl2N7O2 — CID 141459405

IUPAC1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCON=Cc1c(N)ncnc1N1CCN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H29Cl2N7O2/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)
InChIKeyHELGFXWIFZRLMA-UHFFFAOYSA-N
MW494.43 g/mol
LogP2.78
Rot. Bonds8

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

1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 141459405) has the molecular formula C22H29Cl2N7O2 and a molecular weight of 494.43 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.

Molecular Properties

Compound Name1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID141459405
Molecular FormulaC22H29Cl2N7O2
Molecular Weight494.43 g/mol
Exact Mass493.18
IUPAC Name1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCON=Cc1c(N)ncnc1N1CCN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H29Cl2N7O2/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)
InChIKeyHELGFXWIFZRLMA-UHFFFAOYSA-N
XLogP2.78
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one?
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 (CID 141459405) is 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one.
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?
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 is CON=Cc1c(N)ncnc1N1CCN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2Cl)CC1.
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?
The InChIKey is HELGFXWIFZRLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N7O2/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).
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?
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 494.43 g/mol, XLogP of 2.78, 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 is sourced from PubChem (CID 141459405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).