[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

C23H30F2N4O6 — CID 68534067

IUPAC[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCOCCOc1cc(F)c(Nc2ncnc(OC3CCN(OC(=O)OC(C)C)CC3)c2C)cc1F
InChIInChI=1S/C23H30F2N4O6/c1-14(2)33-23(30)35-29-7-5-16(6-8-29)34-22-15(3)21(26-13-27-22)28-19-11-18(25)20(12-17(19)24)32-10-9-31-4/h11-14,16H,5-10H2,1-4H3,(H,26,27,28)
InChIKeyYZMDCSGAOWKXIH-UHFFFAOYSA-N
MW496.51 g/mol
LogP4.15
Rot. Bonds10

About [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (PubChem CID 68534067) has the molecular formula C23H30F2N4O6 and a molecular weight of 496.51 g/mol. Its IUPAC name is [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
PubChem CID68534067
Molecular FormulaC23H30F2N4O6
Molecular Weight496.51 g/mol
Exact Mass496.21
IUPAC Name[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCOCCOc1cc(F)c(Nc2ncnc(OC3CCN(OC(=O)OC(C)C)CC3)c2C)cc1F
InChIInChI=1S/C23H30F2N4O6/c1-14(2)33-23(30)35-29-7-5-16(6-8-29)34-22-15(3)21(26-13-27-22)28-19-11-18(25)20(12-17(19)24)32-10-9-31-4/h11-14,16H,5-10H2,1-4H3,(H,26,27,28)
InChIKeyYZMDCSGAOWKXIH-UHFFFAOYSA-N
XLogP4.15
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (CID 68534067) is [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is COCCOc1cc(F)c(Nc2ncnc(OC3CCN(OC(=O)OC(C)C)CC3)c2C)cc1F.
What is the InChIKey of [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The InChIKey is YZMDCSGAOWKXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O6/c1-14(2)33-23(30)35-29-7-5-16(6-8-29)34-22-15(3)21(26-13-27-22)28-19-11-18(25)20(12-17(19)24)32-10-9-31-4/h11-14,16H,5-10H2,1-4H3,(H,26,27,28).
What are the key properties of [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate has a molecular weight of 496.51 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68534067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).