Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane

C₂₃H₃₄FN₃O₂S — CID 142350567

About Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane

Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane (PubChem CID 142350567) has the molecular formula C₂₃H₃₄FN₃O₂S and a molecular weight of 435.61 g/mol. Its IUPAC name is ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane.

Molecular Properties

• Compound Name: Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane
• PubChem CID: 142350567
• Molecular Formula: C₂₃H₃₄FN₃O₂S
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.24
• IUPAC Name: ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane
• SMILES: CC.CC.CC1=C(C=O)[C@@](C)(c2ccc(F)cc2)N=C(c2nccs2)N1.CCOC
• InChI: InChI=1S/C16H14FN3OS.C3H8O.2C2H6/c1-10-13(9-21)16(2,11-3-5-12(17)6-4-11)20-14(19-10)15-18-7-8-22-15;1-3-4-2;2*1-2/h3-9H,1-2H3,(H,19,20);3H2,1-2H3;2*1-2H3/t16-;;;/m1.../s1
• InChIKey: CKVHCAAQGNOHBY-UFRNLTNDSA-N
• XLogP: 5.73
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane?

The IUPAC name of Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane (CID 142350567) is ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane.

What is the SMILES notation for Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane?

The canonical SMILES for Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane is CC.CC.CC1=C(C=O)[C@@](C)(c2ccc(F)cc2)N=C(c2nccs2)N1.CCOC.

What is the InChIKey of Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane?

The InChIKey is CKVHCAAQGNOHBY-UFRNLTNDSA-N. The full InChI is InChI=1S/C16H14FN3OS.C3H8O.2C2H6/c1-10-13(9-21)16(2,11-3-5-12(17)6-4-11)20-14(19-10)15-18-7-8-22-15;1-3-4-2;2*1-2/h3-9H,1-2H3,(H,19,20);3H2,1-2H3;2*1-2H3/t16-;;;/m1.../s1.

What are the key properties of Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane?

Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane has a molecular weight of 435.61 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane is sourced from PubChem (CID 142350567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142350567 — identifiers, structure, computed properties (public domain)

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