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

C24H29N3O3 — CID 4918254

IUPACethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCc2cccc(C)c2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C24H29N3O3/c1-5-30-23(28)21-20(14-25-13-18-8-6-7-15(2)11-18)26-24(29)27-22(21)19-12-16(3)9-10-17(19)4/h6-12,22,25H,5,13-14H2,1-4H3,(H2,26,27,29)
InChIKeyXCMFMDPBKODMLU-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.57
Rot. Bonds7

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

ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4918254) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4918254
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nameethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCc2cccc(C)c2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C24H29N3O3/c1-5-30-23(28)21-20(14-25-13-18-8-6-7-15(2)11-18)26-24(29)27-22(21)19-12-16(3)9-10-17(19)4/h6-12,22,25H,5,13-14H2,1-4H3,(H2,26,27,29)
InChIKeyXCMFMDPBKODMLU-UHFFFAOYSA-N
XLogP3.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915795
[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium
CID 6987574
ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6987629
ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661045
ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915900
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915899
ethyl 4-(2,5-dimethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915796
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29004874
ethyl (4S)-6-[(4-bromophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830197
methyl 6-(benzylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2980792

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4918254) is ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCc2cccc(C)c2)NC(=O)NC1c1cc(C)ccc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XCMFMDPBKODMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-30-23(28)21-20(14-25-13-18-8-6-7-15(2)11-18)26-24(29)27-22(21)19-12-16(3)9-10-17(19)4/h6-12,22,25H,5,13-14H2,1-4H3,(H2,26,27,29).
What are the key properties of ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4918254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).