ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate

C27H28F3N5O5 — CID 168887347

About ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate

ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate (PubChem CID 168887347) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate
• PubChem CID: 168887347
• Molecular Formula: C27H28F3N5O5
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.20
• IUPAC Name: ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2C[C@@H](C)O[C@@H](c3cnn(C4CC4)c3)C2)nc(-c2cc(F)c(F)cc2F)c1C1OCCO1
• InChI: InChI=1S/C27H28F3N5O5/c1-3-37-25(36)24-22(26-38-6-7-39-26)23(17-8-19(29)20(30)9-18(17)28)32-27(33-24)34-11-14(2)40-21(13-34)15-10-31-35(12-15)16-4-5-16/h8-10,12,14,16,21,26H,3-7,11,13H2,1-2H3/t14-,21-/m1/s1
• InChIKey: GVKZEGQRODLSMF-SPLOXXLWSA-N
• XLogP: 4.28
• TPSA: 100.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate?

The IUPAC name of ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate (CID 168887347) is ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate.

What is the SMILES notation for ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate?

The canonical SMILES for ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate is CCOC(=O)c1nc(N2C[C@@H](C)O[C@@H](c3cnn(C4CC4)c3)C2)nc(-c2cc(F)c(F)cc2F)c1C1OCCO1.

What is the InChIKey of ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate?

The InChIKey is GVKZEGQRODLSMF-SPLOXXLWSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-3-37-25(36)24-22(26-38-6-7-39-26)23(17-8-19(29)20(30)9-18(17)28)32-27(33-24)34-11-14(2)40-21(13-34)15-10-31-35(12-15)16-4-5-16/h8-10,12,14,16,21,26H,3-7,11,13H2,1-2H3/t14-,21-/m1/s1.

What are the key properties of ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate?

ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate has a molecular weight of 559.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-6-(2,4,5-trifluorophenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 168887347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).