ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate

C28H28N2O4 — CID 5160022

IUPACethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28N2O4/c1-3-33-27(31)25-20(2)30(18-21-10-6-4-7-11-21)28(32)29-26(25)23-14-16-24(17-15-23)34-19-22-12-8-5-9-13-22/h4-17,26H,3,18-19H2,1-2H3,(H,29,32)
InChIKeyHPBKBDBRVJUOKQ-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.37
Rot. Bonds8

About ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5160022) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5160022
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Nameethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28N2O4/c1-3-33-27(31)25-20(2)30(18-21-10-6-4-7-11-21)28(32)29-26(25)23-14-16-24(17-15-23)34-19-22-12-8-5-9-13-22/h4-17,26H,3,18-19H2,1-2H3,(H,29,32)
InChIKeyHPBKBDBRVJUOKQ-UHFFFAOYSA-N
XLogP5.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 5160022) is ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HPBKBDBRVJUOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-3-33-27(31)25-20(2)30(18-21-10-6-4-7-11-21)28(32)29-26(25)23-14-16-24(17-15-23)34-19-22-12-8-5-9-13-22/h4-17,26H,3,18-19H2,1-2H3,(H,29,32).
What are the key properties of ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5160022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).