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

C21H20Cl2N2O4 — CID 110847076

IUPACmethyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)NC(=O)N1
InChIInChI=1S/C21H20Cl2N2O4/c1-3-17-18(20(26)28-2)19(25-21(27)24-17)12-5-8-15(9-6-12)29-11-13-4-7-14(22)10-16(13)23/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27)
InChIKeyJOOJGEQUWDMAAD-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.76
Rot. Bonds6

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

methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847076) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847076
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Namemethyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)NC(=O)N1
InChIInChI=1S/C21H20Cl2N2O4/c1-3-17-18(20(26)28-2)19(25-21(27)24-17)12-5-8-15(9-6-12)29-11-13-4-7-14(22)10-16(13)23/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27)
InChIKeyJOOJGEQUWDMAAD-UHFFFAOYSA-N
XLogP4.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847076) is methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC)C(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)NC(=O)N1.
What is the InChIKey of methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JOOJGEQUWDMAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-3-17-18(20(26)28-2)19(25-21(27)24-17)12-5-8-15(9-6-12)29-11-13-4-7-14(22)10-16(13)23/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27).
What are the key properties of methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 435.31 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).