1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea

C12H18ClN3O — CID 593495

IUPAC1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea
SMILESCCCCNC(=O)Nc1c(C)cc(C)nc1Cl
InChIInChI=1S/C12H18ClN3O/c1-4-5-6-14-12(17)16-10-8(2)7-9(3)15-11(10)13/h7H,4-6H2,1-3H3,(H2,14,16,17)
InChIKeyKDZYFAPBALJGPO-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.27
Rot. Bonds4

About 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea

1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea (PubChem CID 593495) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea
PubChem CID593495
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea
SMILESCCCCNC(=O)Nc1c(C)cc(C)nc1Cl
InChIInChI=1S/C12H18ClN3O/c1-4-5-6-14-12(17)16-10-8(2)7-9(3)15-11(10)13/h7H,4-6H2,1-3H3,(H2,14,16,17)
InChIKeyKDZYFAPBALJGPO-UHFFFAOYSA-N
XLogP3.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea?
The IUPAC name of 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea (CID 593495) is 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea.
What is the SMILES notation for 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea?
The canonical SMILES for 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea is CCCCNC(=O)Nc1c(C)cc(C)nc1Cl.
What is the InChIKey of 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea?
The InChIKey is KDZYFAPBALJGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-4-5-6-14-12(17)16-10-8(2)7-9(3)15-11(10)13/h7H,4-6H2,1-3H3,(H2,14,16,17).
What are the key properties of 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea?
1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea has a molecular weight of 255.75 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea is sourced from PubChem (CID 593495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).