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

C18H22ClN3O3 — CID 71891914

IUPACethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2c2ccccc2Cl)NC(=O)NC1
InChIInChI=1S/C18H22ClN3O3/c1-2-25-17(23)13-10-20-18(24)21-15(13)11-22-9-5-8-16(22)12-6-3-4-7-14(12)19/h3-4,6-7,16H,2,5,8-11H2,1H3,(H2,20,21,24)
InChIKeyWVUAUUATZQQAGJ-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.61
Rot. Bonds5

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

ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 71891914) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID71891914
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nameethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2c2ccccc2Cl)NC(=O)NC1
InChIInChI=1S/C18H22ClN3O3/c1-2-25-17(23)13-10-20-18(24)21-15(13)11-22-9-5-8-16(22)12-6-3-4-7-14(12)19/h3-4,6-7,16H,2,5,8-11H2,1H3,(H2,20,21,24)
InChIKeyWVUAUUATZQQAGJ-UHFFFAOYSA-N
XLogP2.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

ethyl 6-[[(2R)-2-benzylpyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 32746684
ethyl 2-oxo-6-[[(2R)-2-(phenylcarbamoyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34221418
ethyl 2-oxo-6-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46563948
ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27763506
[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium
CID 8710360
ethyl 6-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8552399
ethyl 2-oxo-6-[[(2R)-2-phenylmorpholin-4-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36734020
ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33055290
ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43348772
ethyl 6-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 115873491
ethyl 6-[[3-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43058435
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 71891914) is ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCC2c2ccccc2Cl)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WVUAUUATZQQAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-2-25-17(23)13-10-20-18(24)21-15(13)11-22-9-5-8-16(22)12-6-3-4-7-14(12)19/h3-4,6-7,16H,2,5,8-11H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71891914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).