methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H23ClN6O3 — CID 46920915

IUPACmethyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)NC1c1ccccc1Cl
InChIInChI=1S/C21H23ClN6O3/c1-31-19(29)17-16(25-21(30)26-18(17)14-5-2-3-6-15(14)22)13-27-9-11-28(12-10-27)20-23-7-4-8-24-20/h2-8,18H,9-13H2,1H3,(H2,25,26,30)
InChIKeyFSHDOIMEJGIBTK-UHFFFAOYSA-N
MW442.91 g/mol
LogP1.73
Rot. Bonds5

About methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46920915) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46920915
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Namemethyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)NC1c1ccccc1Cl
InChIInChI=1S/C21H23ClN6O3/c1-31-19(29)17-16(25-21(30)26-18(17)14-5-2-3-6-15(14)22)13-27-9-11-28(12-10-27)20-23-7-4-8-24-20/h2-8,18H,9-13H2,1H3,(H2,25,26,30)
InChIKeyFSHDOIMEJGIBTK-UHFFFAOYSA-N
XLogP1.73
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920900
methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457019
methyl 6-(azepan-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322382
methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201986
methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920834
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201973
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181455
ethyl (4R)-4-(2-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181460
methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491760
methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202017
methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457278
methyl 4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491745

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46920915) is methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)NC1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FSHDOIMEJGIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-31-19(29)17-16(25-21(30)26-18(17)14-5-2-3-6-15(14)22)13-27-9-11-28(12-10-27)20-23-7-4-8-24-20/h2-8,18H,9-13H2,1H3,(H2,25,26,30).
What are the key properties of methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.91 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46920915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).