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

C27H31FN2O3 — CID 11496122

IUPAC[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate
SMILESCc1nc(-c2ccccc2OC(=O)C(C)C)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C27H31FN2O3/c1-17(2)15-23-19(5)29-25(22-11-6-7-12-24(22)33-27(32)18(3)4)30(26(23)31)14-13-20-9-8-10-21(28)16-20/h6-12,16-18H,13-15H2,1-5H3
InChIKeyXDUFVUYFMQEMGF-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.36
Rot. Bonds8

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

[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate (PubChem CID 11496122) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate
PubChem CID11496122
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate
SMILESCc1nc(-c2ccccc2OC(=O)C(C)C)n(CCc2cccc(F)c2)c(=O)c1CC(C)C
InChIInChI=1S/C27H31FN2O3/c1-17(2)15-23-19(5)29-25(22-11-6-7-12-24(22)33-27(32)18(3)4)30(26(23)31)14-13-20-9-8-10-21(28)16-20/h6-12,16-18H,13-15H2,1-5H3
InChIKeyXDUFVUYFMQEMGF-UHFFFAOYSA-N
XLogP5.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.36
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-methylpropanoate?
The IUPAC name of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate (CID 11496122) is [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate is Cc1nc(-c2ccccc2OC(=O)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-methylpropanoate?
The InChIKey is XDUFVUYFMQEMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-17(2)15-23-19(5)29-25(22-11-6-7-12-24(22)33-27(32)18(3)4)30(26(23)31)14-13-20-9-8-10-21(28)16-20/h6-12,16-18H,13-15H2,1-5H3.
What are the key properties of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate?
[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2-methylpropanoate has a molecular weight of 450.55 g/mol, XLogP of 5.36, 8 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-methylpropanoate is sourced from PubChem (CID 11496122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).