2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide

C24H29ClN6O4 — CID 175574516

About 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide

2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide (PubChem CID 175574516) has the molecular formula C24H29ClN6O4 and a molecular weight of 500.99 g/mol. Its IUPAC name is 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide
• PubChem CID: 175574516
• Molecular Formula: C24H29ClN6O4
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide
• SMILES: Cc1nc(NC(C)c2cccc(C#N)c2C)c(C2OCCO2)c(C(Cl)C(=O)NN2CCOCC2)n1
• InChI: InChI=1S/C24H29ClN6O4/c1-14-17(13-26)5-4-6-18(14)15(2)27-22-19(24-34-11-12-35-24)21(28-16(3)29-22)20(25)23(32)30-31-7-9-33-10-8-31/h4-6,15,20,24H,7-12H2,1-3H3,(H,30,32)(H,27,28,29)
• InChIKey: IFHBNDMRQOATFN-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 121.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide?

The IUPAC name of 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide (CID 175574516) is 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide.

What is the SMILES notation for 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide?

The canonical SMILES for 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide is Cc1nc(NC(C)c2cccc(C#N)c2C)c(C2OCCO2)c(C(Cl)C(=O)NN2CCOCC2)n1.

What is the InChIKey of 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide?

The InChIKey is IFHBNDMRQOATFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O4/c1-14-17(13-26)5-4-6-18(14)15(2)27-22-19(24-34-11-12-35-24)21(28-16(3)29-22)20(25)23(32)30-31-7-9-33-10-8-31/h4-6,15,20,24H,7-12H2,1-3H3,(H,30,32)(H,27,28,29).

What are the key properties of 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide?

2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide has a molecular weight of 500.99 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-2-[6-[1-(3-cyano-2-methylphenyl)ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-morpholin-4-ylacetamide is sourced from PubChem (CID 175574516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).