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

C20H27ClN4O3 — CID 55362199

IUPACethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)NC1C
InChIInChI=1S/C20H27ClN4O3/c1-3-28-19(26)18-14(2)22-20(27)23-17(18)13-25-9-7-24(8-10-25)12-15-5-4-6-16(21)11-15/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,22,23,27)
InChIKeyCNPMJZDJAQHDKL-UHFFFAOYSA-N
MW406.91 g/mol
LogP1.98
Rot. Bonds6

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

ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55362199) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55362199
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Nameethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)NC1C
InChIInChI=1S/C20H27ClN4O3/c1-3-28-19(26)18-14(2)22-20(27)23-17(18)13-25-9-7-24(8-10-25)12-15-5-4-6-16(21)11-15/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,22,23,27)
InChIKeyCNPMJZDJAQHDKL-UHFFFAOYSA-N
XLogP1.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-[(4-benzylpiperazin-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30726130
ethyl 6-[(3-chlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24819890
ethyl 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55354003
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 (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181479
ethyl (4R)-4-(3-chlorophenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181506
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl (4S)-4-(3-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181520
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082810
ethyl 4-methyl-6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51170640
ethyl 6-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55393279

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55362199) is ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CNPMJZDJAQHDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-3-28-19(26)18-14(2)22-20(27)23-17(18)13-25-9-7-24(8-10-25)12-15-5-4-6-16(21)11-15/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.91 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55362199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).