ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H27N3O4 — CID 2978984

IUPACethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCc2ccc(C)cc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O4/c1-4-30-22(27)20-19(14-24-13-16-7-5-15(2)6-8-16)25-23(28)26-21(20)17-9-11-18(29-3)12-10-17/h5-12,21,24H,4,13-14H2,1-3H3,(H2,25,26,28)
InChIKeyIPQCJJCLFDQWDY-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.96
Rot. Bonds8

About ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2978984) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2978984
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCc2ccc(C)cc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O4/c1-4-30-22(27)20-19(14-24-13-16-7-5-15(2)6-8-16)25-23(28)26-21(20)17-9-11-18(29-3)12-10-17/h5-12,21,24H,4,13-14H2,1-3H3,(H2,25,26,28)
InChIKeyIPQCJJCLFDQWDY-UHFFFAOYSA-N
XLogP2.96
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2978984) is ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCc2ccc(C)cc2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IPQCJJCLFDQWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-30-22(27)20-19(14-24-13-16-7-5-15(2)6-8-16)25-23(28)26-21(20)17-9-11-18(29-3)12-10-17/h5-12,21,24H,4,13-14H2,1-3H3,(H2,25,26,28).
What are the key properties of ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2978984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).