[6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea

C18H27N7O2 — CID 67889016

IUPAC[6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea
SMILESCCCCCCC/N=C(\N)Nc1nc(-c2cccc(CNC(N)=O)n2)co1
InChIInChI=1S/C18H27N7O2/c1-2-3-4-5-6-10-21-16(19)25-18-24-15(12-27-18)14-9-7-8-13(23-14)11-22-17(20)26/h7-9,12H,2-6,10-11H2,1H3,(H3,20,22,26)(H3,19,21,24,25)
InChIKeyGCRNIMKEPGFHGY-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.60
Rot. Bonds10

About [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea

[6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea (PubChem CID 67889016) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea.

Molecular Properties

Compound Name[6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea
PubChem CID67889016
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name[6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea
SMILESCCCCCCC/N=C(\N)Nc1nc(-c2cccc(CNC(N)=O)n2)co1
InChIInChI=1S/C18H27N7O2/c1-2-3-4-5-6-10-21-16(19)25-18-24-15(12-27-18)14-9-7-8-13(23-14)11-22-17(20)26/h7-9,12H,2-6,10-11H2,1H3,(H3,20,22,26)(H3,19,21,24,25)
InChIKeyGCRNIMKEPGFHGY-UHFFFAOYSA-N
XLogP2.60
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride
CID 67886873
N-[[6-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956283
N-[[6-[2-[[N'-(3-methoxypropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 67870196
2-dodecyl-1-phenylguanidine
CID 101076594
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
(N'-hexylcarbamimidoyl)urea
CID 87601330
N-[2-[(N'-octylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111042780
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea
CID 163626796
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-2-hydroxybenzamide
CID 111075603
2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride
CID 71451715

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea?
The IUPAC name of [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea (CID 67889016) is [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea.
What is the SMILES notation for [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea?
The canonical SMILES for [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea is CCCCCCC/N=C(\N)Nc1nc(-c2cccc(CNC(N)=O)n2)co1.
What is the InChIKey of [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea?
The InChIKey is GCRNIMKEPGFHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-2-3-4-5-6-10-21-16(19)25-18-24-15(12-27-18)14-9-7-8-13(23-14)11-22-17(20)26/h7-9,12H,2-6,10-11H2,1H3,(H3,20,22,26)(H3,19,21,24,25).
What are the key properties of [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea?
[6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea has a molecular weight of 373.46 g/mol, XLogP of 2.60, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea is sourced from PubChem (CID 67889016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).