methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23ClN2O4 — CID 110845973

IUPACmethyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cccc(OCc3cccc(Cl)c3)c2)NC(=O)N1
InChIInChI=1S/C22H23ClN2O4/c1-3-6-18-19(21(26)28-2)20(25-22(27)24-18)15-8-5-10-17(12-15)29-13-14-7-4-9-16(23)11-14/h4-5,7-12,20H,3,6,13H2,1-2H3,(H2,24,25,27)
InChIKeyBWSRTUVODOQVTR-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.50
Rot. Bonds7

About methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845973) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845973
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Namemethyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cccc(OCc3cccc(Cl)c3)c2)NC(=O)N1
InChIInChI=1S/C22H23ClN2O4/c1-3-6-18-19(21(26)28-2)20(25-22(27)24-18)15-8-5-10-17(12-15)29-13-14-7-4-9-16(23)11-14/h4-5,7-12,20H,3,6,13H2,1-2H3,(H2,24,25,27)
InChIKeyBWSRTUVODOQVTR-UHFFFAOYSA-N
XLogP4.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845961
propan-2-yl 4-[3-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845998
(3,5-difluorophenyl)methyl 6-[2-(3-chlorophenyl)ethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68850007
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
methyl 6-[[benzyl(methyl)amino]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920920
methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846296
methyl 4-[4-(4-chlorophenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845258
propan-2-yl 4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847018
ethyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846790
methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366256
methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461451
benzyl 4-(3-chlorophenyl)-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22570187

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845973) is methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2cccc(OCc3cccc(Cl)c3)c2)NC(=O)N1.
What is the InChIKey of methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BWSRTUVODOQVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-6-18-19(21(26)28-2)20(25-22(27)24-18)15-8-5-10-17(12-15)29-13-14-7-4-9-16(23)11-14/h4-5,7-12,20H,3,6,13H2,1-2H3,(H2,24,25,27).
What are the key properties of methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).