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

C23H34FN3O2S — CID 142350567

IUPACethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane
SMILESCC.CC.CC1=C(C=O)[C@@](C)(c2ccc(F)cc2)N=C(c2nccs2)N1.CCOC
InChIInChI=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
InChIKeyCKVHCAAQGNOHBY-UFRNLTNDSA-N
MW435.61 g/mol
LogP5.73
Rot. Bonds4

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 Nameethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane
PubChem CID142350567
Molecular FormulaC23H34FN3O2S
Molecular Weight435.61 g/mol
Exact Mass435.24
IUPAC Nameethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane
SMILESCC.CC.CC1=C(C=O)[C@@](C)(c2ccc(F)cc2)N=C(c2nccs2)N1.CCOC
InChIInChI=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
InChIKeyCKVHCAAQGNOHBY-UFRNLTNDSA-N
XLogP5.73
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).