1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea

C28H44F3N5O — CID 22957715

IUPAC1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NNc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C28H44F3N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-27(37)36-35-25-23-20-17-18-21-24(23)33-26(34-25)28(29,30)31/h17-18,20-21H,2-16,19,22H2,1H3,(H2,32,36,37)(H,33,34,35)
InChIKeyIHRLMQIKPSSJGY-UHFFFAOYSA-N
MW523.69 g/mol
LogP8.54
Rot. Bonds19

About 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea

1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea (PubChem CID 22957715) has the molecular formula C28H44F3N5O and a molecular weight of 523.69 g/mol. Its IUPAC name is 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea.

Molecular Properties

Compound Name1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
PubChem CID22957715
Molecular FormulaC28H44F3N5O
Molecular Weight523.69 g/mol
Exact Mass523.35
IUPAC Name1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NNc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C28H44F3N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-27(37)36-35-25-23-20-17-18-21-24(23)33-26(34-25)28(29,30)31/h17-18,20-21H,2-16,19,22H2,1H3,(H2,32,36,37)(H,33,34,35)
InChIKeyIHRLMQIKPSSJGY-UHFFFAOYSA-N
XLogP8.54
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
CID 54327090
N-ethyl-2-(trifluoromethyl)quinazolin-4-amine
CID 21003229
8-fluoro-N-hexyl-2-(trifluoromethyl)quinazolin-4-amine
CID 110431796
[2-(trifluoromethyl)quinazolin-4-yl]hydrazine
CID 1475464
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
N-(2-methylpropyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 155520248
1-dodecyl-3-phenylurea
CID 3697946
N-dodecyl-2-phenylquinoline-4-carboxamide
CID 4169141
N-[[4-(ethoxymethyl)phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 55591017
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
4-bromo-N-pentylquinoline-2-carboxamide
CID 178088871
1-butyl-3-(2-methylquinolin-4-yl)urea
CID 115571496

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The IUPAC name of 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea (CID 22957715) is 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea.
What is the SMILES notation for 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The canonical SMILES for 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea is CCCCCCCCCCCCCCCCCCNC(=O)NNc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The InChIKey is IHRLMQIKPSSJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F3N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-27(37)36-35-25-23-20-17-18-21-24(23)33-26(34-25)28(29,30)31/h17-18,20-21H,2-16,19,22H2,1H3,(H2,32,36,37)(H,33,34,35).
What are the key properties of 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea has a molecular weight of 523.69 g/mol, XLogP of 8.54, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea is sourced from PubChem (CID 22957715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).