methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H28N4O3 — CID 46920750

IUPACmethyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C24H28N4O3/c1-17-8-10-19(11-9-17)28-14-12-27(13-15-28)16-20-21(23(29)31-2)22(26-24(30)25-20)18-6-4-3-5-7-18/h3-11,22H,12-16H2,1-2H3,(H2,25,26,30)
InChIKeyNCFVVBRRIMJTTI-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.60
Rot. Bonds5

About methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46920750) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46920750
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Namemethyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C24H28N4O3/c1-17-8-10-19(11-9-17)28-14-12-27(13-15-28)16-20-21(23(29)31-2)22(26-24(30)25-20)18-6-4-3-5-7-18/h3-11,22H,12-16H2,1-2H3,(H2,25,26,30)
InChIKeyNCFVVBRRIMJTTI-UHFFFAOYSA-N
XLogP2.60
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729
methyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858383
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
methyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920883
methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921015
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
methyl (4R)-4-(4-methylphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457007
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46666054
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181407

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46920750) is methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)NC1c1ccccc1.
What is the InChIKey of methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NCFVVBRRIMJTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17-8-10-19(11-9-17)28-14-12-27(13-15-28)16-20-21(23(29)31-2)22(26-24(30)25-20)18-6-4-3-5-7-18/h3-11,22H,12-16H2,1-2H3,(H2,25,26,30).
What are the key properties of methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46920750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).