1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea

C17H25N5O2 — CID 111504347

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
SMILESCC(C)(CO)CCCNC(=O)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C17H25N5O2/c1-17(2,12-23)6-3-7-19-16(24)21-11-14-4-5-15(20-10-14)22-9-8-18-13-22/h4-5,8-10,13,23H,3,6-7,11-12H2,1-2H3,(H2,19,21,24)
InChIKeyWKNRVVFCAOMFED-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.87
Rot. Bonds8

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea (PubChem CID 111504347) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
PubChem CID111504347
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
SMILESCC(C)(CO)CCCNC(=O)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C17H25N5O2/c1-17(2,12-23)6-3-7-19-16(24)21-11-14-4-5-15(20-10-14)22-9-8-18-13-22/h4-5,8-10,13,23H,3,6-7,11-12H2,1-2H3,(H2,19,21,24)
InChIKeyWKNRVVFCAOMFED-UHFFFAOYSA-N
XLogP1.87
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(3-phenylpropyl)urea
CID 36509052
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-phenylethyl)urea
CID 36507075
1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
1-(1-hydroxybutan-2-yl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 110894423
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-phenylbutan-2-yl)urea
CID 56783628
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 111479380
1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 43062127
1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 36968166
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505043
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505194
1-(4,6-dimethyl-2-pyridinyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 167957081
tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884924

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea (CID 111504347) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea is CC(C)(CO)CCCNC(=O)NCc1ccc(-n2ccnc2)nc1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is WKNRVVFCAOMFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-17(2,12-23)6-3-7-19-16(24)21-11-14-4-5-15(20-10-14)22-9-8-18-13-22/h4-5,8-10,13,23H,3,6-7,11-12H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 331.42 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 111504347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).