1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea

C13H20ClN3O2 — CID 111926719

IUPAC1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCc1cc(C)c(NC(=O)NC(C)(C)CCO)c(Cl)n1
InChIInChI=1S/C13H20ClN3O2/c1-8-7-9(2)15-11(14)10(8)16-12(19)17-13(3,4)5-6-18/h7,18H,5-6H2,1-4H3,(H2,16,17,19)
InChIKeyIBDYBPSWFBHXGT-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.63
Rot. Bonds4

About 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea

1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea (PubChem CID 111926719) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
PubChem CID111926719
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCc1cc(C)c(NC(=O)NC(C)(C)CCO)c(Cl)n1
InChIInChI=1S/C13H20ClN3O2/c1-8-7-9(2)15-11(14)10(8)16-12(19)17-13(3,4)5-6-18/h7,18H,5-6H2,1-4H3,(H2,16,17,19)
InChIKeyIBDYBPSWFBHXGT-UHFFFAOYSA-N
XLogP2.63
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111926716
1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea
CID 593495
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618253
1-(3,5-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754283
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111618243
1-(4-bromo-2,6-dimethylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894509
1-(3,5-difluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754526
2,6-dichloro-N-(4-hydroxy-2-methylbutan-2-yl)pyridine-4-carboxamide
CID 115969021
1-(2,3-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754138
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510805
N-(2-chloro-4,6-dimethyl-3-pyridinyl)-2-hydroxybenzamide
CID 15168931
2-(3,5-dimethylpyrazol-1-yl)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 113356416

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea (CID 111926719) is 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea is Cc1cc(C)c(NC(=O)NC(C)(C)CCO)c(Cl)n1.
What is the InChIKey of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The InChIKey is IBDYBPSWFBHXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-8-7-9(2)15-11(14)10(8)16-12(19)17-13(3,4)5-6-18/h7,18H,5-6H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea has a molecular weight of 285.77 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111926719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).