[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea

C22H19FN6O3 — CID 135457527

IUPAC[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(F)cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C22H19FN6O3/c23-12-7-14(13-5-10(1-4-18(13)30)9-27-22(26)32)19(31)15(8-12)21-28-16-3-2-11(20(24)25)6-17(16)29-21/h1-8,30-31H,9H2,(H3,24,25)(H,28,29)(H3,26,27,32)
InChIKeyCDTICQCFWOMBGJ-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.90
Rot. Bonds5

About [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea

[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea (PubChem CID 135457527) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea.

Molecular Properties

Compound Name[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea
PubChem CID135457527
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(F)cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C22H19FN6O3/c23-12-7-14(13-5-10(1-4-18(13)30)9-27-22(26)32)19(31)15(8-12)21-28-16-3-2-11(20(24)25)6-17(16)29-21/h1-8,30-31H,9H2,(H3,24,25)(H,28,29)(H3,26,27,32)
InChIKeyCDTICQCFWOMBGJ-UHFFFAOYSA-N
XLogP2.90
TPSA174.13 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 52.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-Dimethyl-2-benzimidazolyl)phenol
CID 246546
2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135450157
2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(3-carbamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135532896
2-(2-hydroxy-(1,1'-biphenyl)-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
CID 1504
Cra_1144
CID 1506
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
CID 135430716
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450094
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453491
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135453509
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453511
({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl}methyl)urea
CID 135528873
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid
CID 135530536

Frequently Asked Questions

What is the IUPAC name of [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea?
The IUPAC name of [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea (CID 135457527) is [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea.
What is the SMILES notation for [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea?
The canonical SMILES for [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea is [H]/N=C(\N)c1ccc2nc(-c3cc(F)cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea?
The InChIKey is CDTICQCFWOMBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c23-12-7-14(13-5-10(1-4-18(13)30)9-27-22(26)32)19(31)15(8-12)21-28-16-3-2-11(20(24)25)6-17(16)29-21/h1-8,30-31H,9H2,(H3,24,25)(H,28,29)(H3,26,27,32).
What are the key properties of [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea?
[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea has a molecular weight of 434.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-fluoro-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea is sourced from PubChem (CID 135457527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).