1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

C16H13ClN4O3 — CID 48805192

IUPAC1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)Nc1cccnc1Cl
InChIInChI=1S/C16H13ClN4O3/c17-13-12(6-3-7-18-13)20-16(24)19-8-9-21-14(22)10-4-1-2-5-11(10)15(21)23/h1-7H,8-9H2,(H2,19,20,24)
InChIKeyLRGVJCUEGKXQOE-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.15
Rot. Bonds4

About 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (PubChem CID 48805192) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
PubChem CID48805192
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)Nc1cccnc1Cl
InChIInChI=1S/C16H13ClN4O3/c17-13-12(6-3-7-18-13)20-16(24)19-8-9-21-14(22)10-4-1-2-5-11(10)15(21)23/h1-7H,8-9H2,(H2,19,20,24)
InChIKeyLRGVJCUEGKXQOE-UHFFFAOYSA-N
XLogP2.15
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea
CID 113082169
1-(2-cyanophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874812
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874874
1-(2-chloro-3-pyridinyl)-3-(3-oxobutyl)urea
CID 108895086
1-(2,3-dichlorophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889334
1-(2,6-diethylphenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874868
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 108875000
1-(3-chloro-2-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889330
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-hydroxy-5-methylphenyl)urea
CID 108874935
1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111486854
1-(3-chloro-4-fluorophenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875010
N'-(2-chloro-3-pyridinyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108520506

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (CID 48805192) is 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is O=C(NCCN1C(=O)c2ccccc2C1=O)Nc1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The InChIKey is LRGVJCUEGKXQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-13-12(6-3-7-18-13)20-16(24)19-8-9-21-14(22)10-4-1-2-5-11(10)15(21)23/h1-7H,8-9H2,(H2,19,20,24).
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea has a molecular weight of 344.76 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is sourced from PubChem (CID 48805192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).