[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate

C25H27N3O4 — CID 136766157

IUPAC[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
SMILESCOc1ccc(-c2nc(C3CCN(Cc4ccc(OC(C)=O)cc4)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C25H27N3O4/c1-17(29)32-22-7-3-18(4-8-22)16-28-13-11-19(12-14-28)23-15-24(30)27-25(26-23)20-5-9-21(31-2)10-6-20/h3-10,15,19H,11-14,16H2,1-2H3,(H,26,27,30)
InChIKeySYSUQGFENSUVBZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.75
Rot. Bonds6

About [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate

[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate (PubChem CID 136766157) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
PubChem CID136766157
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
SMILESCOc1ccc(-c2nc(C3CCN(Cc4ccc(OC(C)=O)cc4)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C25H27N3O4/c1-17(29)32-22-7-3-18(4-8-22)16-28-13-11-19(12-14-28)23-15-24(30)27-25(26-23)20-5-9-21(31-2)10-6-20/h3-10,15,19H,11-14,16H2,1-2H3,(H,26,27,30)
InChIKeySYSUQGFENSUVBZ-UHFFFAOYSA-N
XLogP3.75
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate (CID 136766157) is [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate is COc1ccc(-c2nc(C3CCN(Cc4ccc(OC(C)=O)cc4)CC3)cc(=O)[nH]2)cc1.
What is the InChIKey of [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate?
The InChIKey is SYSUQGFENSUVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17(29)32-22-7-3-18(4-8-22)16-28-13-11-19(12-14-28)23-15-24(30)27-25(26-23)20-5-9-21(31-2)10-6-20/h3-10,15,19H,11-14,16H2,1-2H3,(H,26,27,30).
What are the key properties of [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate?
[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate has a molecular weight of 433.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 136766157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).