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

C13H14F3N5O3 — CID 54327090

IUPAC1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
SMILESO=C(NCC(O)CO)NNc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H14F3N5O3/c14-13(15,16)11-18-9-4-2-1-3-8(9)10(19-11)20-21-12(24)17-5-7(23)6-22/h1-4,7,22-23H,5-6H2,(H2,17,21,24)(H,18,19,20)
InChIKeyHRTYIYUWJWEBLZ-UHFFFAOYSA-N
MW345.28 g/mol
LogP0.63
Rot. Bonds5

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

1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea (PubChem CID 54327090) has the molecular formula C13H14F3N5O3 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
PubChem CID54327090
Molecular FormulaC13H14F3N5O3
Molecular Weight345.28 g/mol
Exact Mass345.10
IUPAC Name1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
SMILESO=C(NCC(O)CO)NNc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H14F3N5O3/c14-13(15,16)11-18-9-4-2-1-3-8(9)10(19-11)20-21-12(24)17-5-7(23)6-22/h1-4,7,22-23H,5-6H2,(H2,17,21,24)(H,18,19,20)
InChIKeyHRTYIYUWJWEBLZ-UHFFFAOYSA-N
XLogP0.63
TPSA119.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-octadecyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
CID 22957715
1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
CID 59081814
1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea
CID 58672454
3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol
CID 21003265
N-(2-methylpropyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 155520248
[2-(trifluoromethyl)quinazolin-4-yl]hydrazine
CID 1475464
N-ethyl-2-(trifluoromethyl)quinazolin-4-amine
CID 21003229
2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol
CID 21003212
N-(4-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 32677860
N-[2-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 60545390
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 9205325

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea (CID 54327090) is 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea is O=C(NCC(O)CO)NNc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The InChIKey is HRTYIYUWJWEBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3/c14-13(15,16)11-18-9-4-2-1-3-8(9)10(19-11)20-21-12(24)17-5-7(23)6-22/h1-4,7,22-23H,5-6H2,(H2,17,21,24)(H,18,19,20).
What are the key properties of 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea has a molecular weight of 345.28 g/mol, XLogP of 0.63, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea is sourced from PubChem (CID 54327090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).