1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

C13H17ClN4O2 — CID 108876870

IUPAC1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCC(C)N1CC(NC(=O)Nc2cccnc2Cl)CC1=O
InChIInChI=1S/C13H17ClN4O2/c1-8(2)18-7-9(6-11(18)19)16-13(20)17-10-4-3-5-15-12(10)14/h3-5,8-9H,6-7H2,1-2H3,(H2,16,17,20)
InChIKeyHKTRHNXSACAUOJ-UHFFFAOYSA-N
MW296.76 g/mol
LogP1.87
Rot. Bonds3

About 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 108876870) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID108876870
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCC(C)N1CC(NC(=O)Nc2cccnc2Cl)CC1=O
InChIInChI=1S/C13H17ClN4O2/c1-8(2)18-7-9(6-11(18)19)16-13(20)17-10-4-3-5-15-12(10)14/h3-5,8-9H,6-7H2,1-2H3,(H2,16,17,20)
InChIKeyHKTRHNXSACAUOJ-UHFFFAOYSA-N
XLogP1.87
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108876751
1-(2-butan-2-ylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877028
1-(3,5-dichlorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876978
1-(2-hydroxy-5-methylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876889
1-(2-bromo-4-methylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877024
1-(3-chloro-4-methylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876749
1-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-(1H-1,2,4-triazol-5-yl)urea
CID 108876959
1-(3-chloro-4-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876969
1-(3-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876998
(2S)-N-(2-chloro-3-pyridinyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430826
1-(2-chloro-4,6-dimethylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877007
1-(3-methoxyphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876863

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (CID 108876870) is 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is CC(C)N1CC(NC(=O)Nc2cccnc2Cl)CC1=O.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is HKTRHNXSACAUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-8(2)18-7-9(6-11(18)19)16-13(20)17-10-4-3-5-15-12(10)14/h3-5,8-9H,6-7H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 296.76 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 108876870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).