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

C24H25N5O4 — CID 56528676

IUPACethyl 4-(4-methoxyphenyl)-6-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2nc(C)nc2-c2ccccc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C24H25N5O4/c1-4-33-23(30)20-19(14-29-22(25-15(2)28-29)17-8-6-5-7-9-17)26-24(31)27-21(20)16-10-12-18(32-3)13-11-16/h5-13,21H,4,14H2,1-3H3,(H2,26,27,31)
InChIKeyVEGIACQZZCGSPB-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.13
Rot. Bonds7

About 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

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 (PubChem CID 56528676) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID56528676
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2nc(C)nc2-c2ccccc2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C24H25N5O4/c1-4-33-23(30)20-19(14-29-22(25-15(2)28-29)17-8-6-5-7-9-17)26-24(31)27-21(20)16-10-12-18(32-3)13-11-16/h5-13,21H,4,14H2,1-3H3,(H2,26,27,31)
InChIKeyVEGIACQZZCGSPB-UHFFFAOYSA-N
XLogP3.13
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41014702
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184572
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29021147
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820478
ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51582735
ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
ethyl 4-(4-methoxyphenyl)-6-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820662
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(Cn2nc(C)nc2-c2ccccc2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is VEGIACQZZCGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-4-33-23(30)20-19(14-29-22(25-15(2)28-29)17-8-6-5-7-9-17)26-24(31)27-21(20)16-10-12-18(32-3)13-11-16/h5-13,21H,4,14H2,1-3H3,(H2,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 447.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56528676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).