2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide

C24H29ClN6O4 — CID 175574494

About 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide

2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide (PubChem CID 175574494) has the molecular formula C24H29ClN6O4 and a molecular weight of 500.99 g/mol. Its IUPAC name is 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide
• PubChem CID: 175574494
• Molecular Formula: C24H29ClN6O4
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide
• SMILES: Cc1nc(N[C@H](C)c2cccc(C#N)c2C)c(C2OCCO2)c(C2(Cl)CN(CC(N)=O)CCO2)n1
• InChI: InChI=1S/C24H29ClN6O4/c1-14-17(11-26)5-4-6-18(14)15(2)28-22-20(23-33-9-10-34-23)21(29-16(3)30-22)24(25)13-31(7-8-35-24)12-19(27)32/h4-6,15,23H,7-10,12-13H2,1-3H3,(H2,27,32)(H,28,29,30)/t15-,24?/m1/s1
• InChIKey: UOHXEKYRLUDXIV-GZAIGYLVSA-N
• XLogP: 2.39
• TPSA: 135.62 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	2.39
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-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide?

The IUPAC name of 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide (CID 175574494) is 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide.

What is the SMILES notation for 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide?

The canonical SMILES for 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide is Cc1nc(N[C@H](C)c2cccc(C#N)c2C)c(C2OCCO2)c(C2(Cl)CN(CC(N)=O)CCO2)n1.

What is the InChIKey of 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide?

The InChIKey is UOHXEKYRLUDXIV-GZAIGYLVSA-N. The full InChI is InChI=1S/C24H29ClN6O4/c1-14-17(11-26)5-4-6-18(14)15(2)28-22-20(23-33-9-10-34-23)21(29-16(3)30-22)24(25)13-31(7-8-35-24)12-19(27)32/h4-6,15,23H,7-10,12-13H2,1-3H3,(H2,27,32)(H,28,29,30)/t15-,24?/m1/s1.

What are the key properties of 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide?

2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide has a molecular weight of 500.99 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-2-[6-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]morpholin-4-yl]acetamide is sourced from PubChem (CID 175574494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).