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

C25H28N2O6 — CID 110846256

IUPACpropan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C25H28N2O6/c1-14(2)21-20(24(29)32-15(3)4)22(27-25(30)26-21)17-11-12-18(19(13-17)31-5)33-23(28)16-9-7-6-8-10-16/h6-15,22H,1-5H3,(H2,26,27,30)
InChIKeyBAUYWYCXTKKRSD-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.13
Rot. Bonds7

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

propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846256) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846256
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Namepropan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C25H28N2O6/c1-14(2)21-20(24(29)32-15(3)4)22(27-25(30)26-21)17-11-12-18(19(13-17)31-5)33-23(28)16-9-7-6-8-10-16/h6-15,22H,1-5H3,(H2,26,27,30)
InChIKeyBAUYWYCXTKKRSD-UHFFFAOYSA-N
XLogP4.13
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.13
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-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846251
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845663
methyl 4-(4-benzoyloxy-3-methoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846253
propan-2-yl 4-(3-bromophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843363
propan-2-yl 6-ethyl-4-(3-methoxy-4-pentoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844688
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846843
propan-2-yl 4-(3-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677
propan-2-yl (4R)-4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7470416
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846849
propan-2-yl 6-butyl-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846282
ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844853
propan-2-yl 4-(2-chloro-3,4-dimethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843981

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846256) is propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BAUYWYCXTKKRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-14(2)21-20(24(29)32-15(3)4)22(27-25(30)26-21)17-11-12-18(19(13-17)31-5)33-23(28)16-9-7-6-8-10-16/h6-15,22H,1-5H3,(H2,26,27,30).
What are the key properties of propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.13, 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-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).