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

C22H25N3O4 — CID 18196215

IUPACethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C22H25N3O4/c1-4-29-21(26)19-18(14-25(2)16-8-6-5-7-9-16)23-22(27)24-20(19)15-10-12-17(28-3)13-11-15/h5-13,20H,4,14H2,1-3H3,(H2,23,24,27)
InChIKeyVMSXYRHZTMKTCH-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.00
Rot. Bonds7

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

ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18196215) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18196215
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C22H25N3O4/c1-4-29-21(26)19-18(14-25(2)16-8-6-5-7-9-16)23-22(27)24-20(19)15-10-12-17(28-3)13-11-15/h5-13,20H,4,14H2,1-3H3,(H2,23,24,27)
InChIKeyVMSXYRHZTMKTCH-UHFFFAOYSA-N
XLogP3.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[(N-ethylanilino)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690788
ethyl (4R)-6-[(N-ethylanilino)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690787
ethyl 4-(4-methoxyphenyl)-6-[[1-(4-methoxyphenyl)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55552321
ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55828264
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188
ethyl 6-[[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24565997
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55542556
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
ethyl 4-(4-methoxyphenyl)-6-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56528676
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7321784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18196215) is ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)c2ccccc2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VMSXYRHZTMKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-29-21(26)19-18(14-25(2)16-8-6-5-7-9-16)23-22(27)24-20(19)15-10-12-17(28-3)13-11-15/h5-13,20H,4,14H2,1-3H3,(H2,23,24,27).
What are the key properties of ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18196215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).