1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea

C12H16ClN5O — CID 5160224

IUPAC1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea
SMILESCCCCNC(=O)NNc1nc(Cl)cc(C)c1C#N
InChIInChI=1S/C12H16ClN5O/c1-3-4-5-15-12(19)18-17-11-9(7-14)8(2)6-10(13)16-11/h6H,3-5H2,1-2H3,(H,16,17)(H2,15,18,19)
InChIKeyIMEAUGLPIKTILJ-UHFFFAOYSA-N
MW281.75 g/mol
LogP2.34
Rot. Bonds5

About 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea

1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea (PubChem CID 5160224) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea.

Molecular Properties

Compound Name1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea
PubChem CID5160224
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea
SMILESCCCCNC(=O)NNc1nc(Cl)cc(C)c1C#N
InChIInChI=1S/C12H16ClN5O/c1-3-4-5-15-12(19)18-17-11-9(7-14)8(2)6-10(13)16-11/h6H,3-5H2,1-2H3,(H,16,17)(H2,15,18,19)
InChIKeyIMEAUGLPIKTILJ-UHFFFAOYSA-N
XLogP2.34
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(2-chloro-4,6-dimethyl-3-pyridinyl)urea
CID 593495
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide
CID 40668122
2-chloro-6-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile;6-chloro-2-[2-(2-hydroxyethylsulfanyl)ethylamino]-4-methylpyridine-3-carbonitrile
CID 157119840
2-amino-6-chloro-4-methylpyridine-3-carbonitrile
CID 5149878
N'-[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-methylpropanehydrazide
CID 10803099
1-butyl-3-(3,5-dichloro-4-hydroxyphenyl)urea
CID 82884668
1-butyl-3-cyanourea
CID 115571493
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-ethylpropanamide
CID 60658746
5-(butylamino)-6-chloropyrazine-2,3-dicarbonitrile
CID 10799773
1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea
CID 79503092
1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea
CID 79729127
N-butyl-2,6-bis(butylamino)-4-methylpyridine-3-carboxamide
CID 67288173

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea?
The IUPAC name of 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea (CID 5160224) is 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea.
What is the SMILES notation for 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea?
The canonical SMILES for 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea is CCCCNC(=O)NNc1nc(Cl)cc(C)c1C#N.
What is the InChIKey of 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea?
The InChIKey is IMEAUGLPIKTILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-3-4-5-15-12(19)18-17-11-9(7-14)8(2)6-10(13)16-11/h6H,3-5H2,1-2H3,(H,16,17)(H2,15,18,19).
What are the key properties of 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea?
1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea has a molecular weight of 281.75 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(6-chloro-3-cyano-4-methyl-2-pyridinyl)amino]urea is sourced from PubChem (CID 5160224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).