1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea

C17H28ClN3O3 — CID 100767537

IUPAC1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
SMILESCOC(CCCC(C)(C)CNC(=O)Nc1cnc(Cl)c(C)c1)OC
InChIInChI=1S/C17H28ClN3O3/c1-12-9-13(10-19-15(12)18)21-16(22)20-11-17(2,3)8-6-7-14(23-4)24-5/h9-10,14H,6-8,11H2,1-5H3,(H2,20,21,22)
InChIKeyJHSMUHGAZWMNJX-UHFFFAOYSA-N
MW357.88 g/mol
LogP3.98
Rot. Bonds9

About 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea

1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea (PubChem CID 100767537) has the molecular formula C17H28ClN3O3 and a molecular weight of 357.88 g/mol. Its IUPAC name is 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea.

Molecular Properties

Compound Name1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
PubChem CID100767537
Molecular FormulaC17H28ClN3O3
Molecular Weight357.88 g/mol
Exact Mass357.18
IUPAC Name1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
SMILESCOC(CCCC(C)(C)CNC(=O)Nc1cnc(Cl)c(C)c1)OC
InChIInChI=1S/C17H28ClN3O3/c1-12-9-13(10-19-15(12)18)21-16(22)20-11-17(2,3)8-6-7-14(23-4)24-5/h9-10,14H,6-8,11H2,1-5H3,(H2,20,21,22)
InChIKeyJHSMUHGAZWMNJX-UHFFFAOYSA-N
XLogP3.98
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The IUPAC name of 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea (CID 100767537) is 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea.
What is the SMILES notation for 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The canonical SMILES for 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea is COC(CCCC(C)(C)CNC(=O)Nc1cnc(Cl)c(C)c1)OC.
What is the InChIKey of 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
The InChIKey is JHSMUHGAZWMNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O3/c1-12-9-13(10-19-15(12)18)21-16(22)20-11-17(2,3)8-6-7-14(23-4)24-5/h9-10,14H,6-8,11H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea?
1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea has a molecular weight of 357.88 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-methyl-3-pyridinyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea is sourced from PubChem (CID 100767537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).