5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione

C17H18ClN3O3 — CID 99978950

IUPAC5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClN3O3/c1-10-14(16(23)20-17(24)19-10)8-15(22)21-6-5-12(9-21)11-3-2-4-13(18)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H2,19,20,23,24)/t12-/m1/s1
InChIKeyKSNBKOLUPOILGX-GFCCVEGCSA-N
MW347.80 g/mol
LogP1.58
Rot. Bonds3

About 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione

5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 99978950) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID99978950
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClN3O3/c1-10-14(16(23)20-17(24)19-10)8-15(22)21-6-5-12(9-21)11-3-2-4-13(18)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H2,19,20,23,24)/t12-/m1/s1
InChIKeyKSNBKOLUPOILGX-GFCCVEGCSA-N
XLogP1.58
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

4-[(3R)-3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 129352590
6-methyl-5-[2-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95545178
6-methyl-5-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 72878302
1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 97270431
4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 126425673
5-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 166204209
6-methyl-5-[2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70759958
5-[2-[(2R)-2-(aminomethyl)morpholin-4-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 125438878
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
5-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 133111365
5-[2-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 124948559
6-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70763117

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 99978950) is 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC[C@@H](c2cccc(Cl)c2)C1.
What is the InChIKey of 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is KSNBKOLUPOILGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-10-14(16(23)20-17(24)19-10)8-15(22)21-6-5-12(9-21)11-3-2-4-13(18)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H2,19,20,23,24)/t12-/m1/s1.
What are the key properties of 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione?
5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 347.80 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 99978950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).