propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H28N2O5 — CID 110844858

IUPACpropan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2ccc(OC(=O)c3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C25H28N2O5/c1-4-5-11-20-21(24(29)31-16(2)3)22(27-25(30)26-20)17-12-14-19(15-13-17)32-23(28)18-9-7-6-8-10-18/h6-10,12-16,22H,4-5,11H2,1-3H3,(H2,26,27,30)
InChIKeyYSJOKCYXPPCVKF-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.66
Rot. Bonds8

About propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844858) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844858
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namepropan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2ccc(OC(=O)c3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C25H28N2O5/c1-4-5-11-20-21(24(29)31-16(2)3)22(27-25(30)26-20)17-12-14-19(15-13-17)32-23(28)18-9-7-6-8-10-18/h6-10,12-16,22H,4-5,11H2,1-3H3,(H2,26,27,30)
InChIKeyYSJOKCYXPPCVKF-UHFFFAOYSA-N
XLogP4.66
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843091
propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845604
propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844471
propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844447
propan-2-yl 4-[4-(2-methylpropoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843138
propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845628
propan-2-yl 4-[4-(4-tert-butylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846222
propan-2-yl 4-[4-[benzyl(methyl)amino]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844838
propan-2-yl 6-butyl-4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842742
propan-2-yl 4-[4-(diethylamino)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843076
ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844853
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844858) is propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2ccc(OC(=O)c3ccccc3)cc2)NC(=O)N1.
What is the InChIKey of propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YSJOKCYXPPCVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-5-11-20-21(24(29)31-16(2)3)22(27-25(30)26-20)17-12-14-19(15-13-17)32-23(28)18-9-7-6-8-10-18/h6-10,12-16,22H,4-5,11H2,1-3H3,(H2,26,27,30).
What are the key properties of propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).