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

C20H20N2O4 — CID 3118249

IUPACethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H20N2O4/c1-3-25-19(23)17-13(2)21-20(24)22-18(17)14-8-7-11-16(12-14)26-15-9-5-4-6-10-15/h4-12,18H,3H2,1-2H3,(H2,21,22,24)
InChIKeySNLWXGOTOPMEIA-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.67
Rot. Bonds5

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

ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3118249) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3118249
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H20N2O4/c1-3-25-19(23)17-13(2)21-20(24)22-18(17)14-8-7-11-16(12-14)26-15-9-5-4-6-10-15/h4-12,18H,3H2,1-2H3,(H2,21,22,24)
InChIKeySNLWXGOTOPMEIA-UHFFFAOYSA-N
XLogP3.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3118249) is ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SNLWXGOTOPMEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-25-19(23)17-13(2)21-20(24)22-18(17)14-8-7-11-16(12-14)26-15-9-5-4-6-10-15/h4-12,18H,3H2,1-2H3,(H2,21,22,24).
What are the key properties of ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3118249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).