1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea

C17H25N5O — CID 43062127

IUPAC1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
SMILESCCCCCC(C)NC(=O)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C17H25N5O/c1-3-4-5-6-14(2)21-17(23)20-12-15-7-8-16(19-11-15)22-10-9-18-13-22/h7-11,13-14H,3-6,12H2,1-2H3,(H2,20,21,23)
InChIKeyVVJMEAATMIJFOK-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.04
Rot. Bonds8

About 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea

1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea (PubChem CID 43062127) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
PubChem CID43062127
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
SMILESCCCCCC(C)NC(=O)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C17H25N5O/c1-3-4-5-6-14(2)21-17(23)20-12-15-7-8-16(19-11-15)22-10-9-18-13-22/h7-11,13-14H,3-6,12H2,1-2H3,(H2,20,21,23)
InChIKeyVVJMEAATMIJFOK-UHFFFAOYSA-N
XLogP3.04
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxybutan-2-yl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 110894423
1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
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-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 111504347
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 94172337
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-phenylbutan-2-yl)urea
CID 56783628
(2S)-2-[ethyl(methyl)amino]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-phenylacetamide
CID 95278008
1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 36968166
1-(4,6-dimethyl-2-pyridinyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 167957081
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 136580013
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-propan-2-yloxan-4-yl)urea
CID 138042257

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea (CID 43062127) is 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea is CCCCCC(C)NC(=O)NCc1ccc(-n2ccnc2)nc1.
What is the InChIKey of 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is VVJMEAATMIJFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-3-4-5-6-14(2)21-17(23)20-12-15-7-8-16(19-11-15)22-10-9-18-13-22/h7-11,13-14H,3-6,12H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 315.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 43062127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).