ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate

C27H27ClFN5O4 — CID 168887491

About ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate

ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate (PubChem CID 168887491) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate
• PubChem CID: 168887491
• Molecular Formula: C27H27ClFN5O4
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.17
• IUPAC Name: ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2C[C@@H](C3CC3)O[C@@H](c3cnn(C4CC4)c3)C2)nc(-c2ccc(Cl)cc2F)c1C=O
• InChI: InChI=1S/C27H27ClFN5O4/c1-2-37-26(36)25-20(14-35)24(19-8-5-17(28)9-21(19)29)31-27(32-25)33-12-22(15-3-4-15)38-23(13-33)16-10-30-34(11-16)18-6-7-18/h5,8-11,14-15,18,22-23H,2-4,6-7,12-13H2,1H3/t22-,23+/m0/s1
• InChIKey: WVUFUVXXECRJAZ-XZOQPEGZSA-N
• XLogP: 4.81
• TPSA: 99.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate?

The IUPAC name of ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate (CID 168887491) is ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate.

What is the SMILES notation for ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate?

The canonical SMILES for ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate is CCOC(=O)c1nc(N2C[C@@H](C3CC3)O[C@@H](c3cnn(C4CC4)c3)C2)nc(-c2ccc(Cl)cc2F)c1C=O.

What is the InChIKey of ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate?

The InChIKey is WVUFUVXXECRJAZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-2-37-26(36)25-20(14-35)24(19-8-5-17(28)9-21(19)29)31-27(32-25)33-12-22(15-3-4-15)38-23(13-33)16-10-30-34(11-16)18-6-7-18/h5,8-11,14-15,18,22-23H,2-4,6-7,12-13H2,1H3/t22-,23+/m0/s1.

What are the key properties of ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate?

ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate has a molecular weight of 540.00 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-5-formylpyrimidine-4-carboxylate is sourced from PubChem (CID 168887491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).