methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17ClN2O4 — CID 5461421

IUPACmethyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4/c1-25-18(23)16-15(11-26-14-5-3-2-4-6-14)21-19(24)22-17(16)12-7-9-13(20)10-8-12/h2-10,17H,11H2,1H3,(H2,21,22,24)
InChIKeyFJVAYWFOTDOMNM-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5461421) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5461421
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Namemethyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4/c1-25-18(23)16-15(11-26-14-5-3-2-4-6-14)21-19(24)22-17(16)12-7-9-13(20)10-8-12/h2-10,17H,11H2,1H3,(H2,21,22,24)
InChIKeyFJVAYWFOTDOMNM-UHFFFAOYSA-N
XLogP3.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5461421) is methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FJVAYWFOTDOMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-25-18(23)16-15(11-26-14-5-3-2-4-6-14)21-19(24)22-17(16)12-7-9-13(20)10-8-12/h2-10,17H,11H2,1H3,(H2,21,22,24).
What are the key properties of methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.81 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5461421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).