1-hexyl-3-(5-methyl-2-pyridinyl)urea

C13H21N3O — CID 158285971

IUPAC1-hexyl-3-(5-methyl-2-pyridinyl)urea
SMILESCCCCCCNC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C13H21N3O/c1-3-4-5-6-9-14-13(17)16-12-8-7-11(2)10-15-12/h7-8,10H,3-6,9H2,1-2H3,(H2,14,15,16,17)
InChIKeyMQEADGUTYIJFRY-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.09
Rot. Bonds6

About 1-hexyl-3-(5-methyl-2-pyridinyl)urea

1-hexyl-3-(5-methyl-2-pyridinyl)urea (PubChem CID 158285971) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-hexyl-3-(5-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-hexyl-3-(5-methyl-2-pyridinyl)urea
PubChem CID158285971
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-hexyl-3-(5-methyl-2-pyridinyl)urea
SMILESCCCCCCNC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C13H21N3O/c1-3-4-5-6-9-14-13(17)16-12-8-7-11(2)10-15-12/h7-8,10H,3-6,9H2,1-2H3,(H2,14,15,16,17)
InChIKeyMQEADGUTYIJFRY-UHFFFAOYSA-N
XLogP3.09
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-2-pyridinyl)hexanamide
CID 5105013
1-(2-methoxyethyl)-3-(5-methyl-2-pyridinyl)urea
CID 84600557
1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea
CID 62354751
1-(3-imidazol-1-ylpropyl)-3-(5-methyl-2-pyridinyl)urea
CID 86788667
1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea
CID 50916966
1-pentyl-3-pyrazin-2-ylurea
CID 110492127
1-[2-(3-methylphenyl)ethyl]-3-(5-methyl-2-pyridinyl)urea
CID 108900857
1-[2-(2-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)urea
CID 108900165
1-(5-chloro-2-pyridinyl)-3-propylurea
CID 17276170
N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]butanamide
CID 47293166
1-(5-methyl-2-pyridinyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879684
1-(5-methyl-2-pyridinyl)-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 86788679

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(5-methyl-2-pyridinyl)urea?
The IUPAC name of 1-hexyl-3-(5-methyl-2-pyridinyl)urea (CID 158285971) is 1-hexyl-3-(5-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-hexyl-3-(5-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-hexyl-3-(5-methyl-2-pyridinyl)urea is CCCCCCNC(=O)Nc1ccc(C)cn1.
What is the InChIKey of 1-hexyl-3-(5-methyl-2-pyridinyl)urea?
The InChIKey is MQEADGUTYIJFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-4-5-6-9-14-13(17)16-12-8-7-11(2)10-15-12/h7-8,10H,3-6,9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 1-hexyl-3-(5-methyl-2-pyridinyl)urea?
1-hexyl-3-(5-methyl-2-pyridinyl)urea has a molecular weight of 235.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(5-methyl-2-pyridinyl)urea is sourced from PubChem (CID 158285971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).