propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H26N2O6 — CID 110846251

IUPACpropan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H26N2O6/c1-17(2)35-27(32)23-24(18-10-6-4-7-11-18)29-28(33)30-25(23)20-14-15-21(22(16-20)34-3)36-26(31)19-12-8-5-9-13-19/h4-17,25H,1-3H3,(H2,29,30,33)
InChIKeyLYMRWLPVPNSCMR-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.63
Rot. Bonds7

About propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846251) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846251
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namepropan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H26N2O6/c1-17(2)35-27(32)23-24(18-10-6-4-7-11-18)29-28(33)30-25(23)20-14-15-21(22(16-20)34-3)36-26(31)19-12-8-5-9-13-19/h4-17,25H,1-3H3,(H2,29,30,33)
InChIKeyLYMRWLPVPNSCMR-UHFFFAOYSA-N
XLogP4.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846256
propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842654
propan-2-yl 4-(3,5-dimethoxy-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844730
propan-2-yl 2-oxo-6-phenyl-4-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842840
methyl 4-(4-benzoyloxy-3-methoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846253
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843831
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845655
propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844941
methyl 4-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844197
2-[4-[(4R)-5-ethoxycarbonyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 51852574
propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843794
methyl 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846416

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846251) is propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LYMRWLPVPNSCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-17(2)35-27(32)23-24(18-10-6-4-7-11-18)29-28(33)30-25(23)20-14-15-21(22(16-20)34-3)36-26(31)19-12-8-5-9-13-19/h4-17,25H,1-3H3,(H2,29,30,33).
What are the key properties of propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).