[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate

C28H33FN2O3 — CID 11503648

IUPAC[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCc1nc(-c2ccccc2OC(=O)C(C)(C)C)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C28H33FN2O3/c1-18(2)16-23-19(3)30-25(22-12-7-8-13-24(22)34-27(33)28(4,5)6)31(26(23)32)15-14-20-10-9-11-21(29)17-20/h7-13,17-18H,14-16H2,1-6H3
InChIKeyFHZWPDOKBUFMRE-UHFFFAOYSA-N
MW464.58 g/mol
LogP5.75
Rot. Bonds7

About [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate

[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 11503648) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID11503648
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCc1nc(-c2ccccc2OC(=O)C(C)(C)C)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C28H33FN2O3/c1-18(2)16-23-19(3)30-25(22-12-7-8-13-24(22)34-27(33)28(4,5)6)31(26(23)32)15-14-20-10-9-11-21(29)17-20/h7-13,17-18H,14-16H2,1-6H3
InChIKeyFHZWPDOKBUFMRE-UHFFFAOYSA-N
XLogP5.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate (CID 11503648) is [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate is Cc1nc(-c2ccccc2OC(=O)C(C)(C)C)n(CCc2cccc(F)c2)c(=O)c1CC(C)C.
What is the InChIKey of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is FHZWPDOKBUFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-18(2)16-23-19(3)30-25(22-12-7-8-13-24(22)34-27(33)28(4,5)6)31(26(23)32)15-14-20-10-9-11-21(29)17-20/h7-13,17-18H,14-16H2,1-6H3.
What are the key properties of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate?
[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 464.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11503648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).