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

C17H14F3N5O2 — CID 59081814

IUPAC1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
SMILESCOc1ccc(NC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C17H14F3N5O2/c1-27-11-8-6-10(7-9-11)21-16(26)25-24-14-12-4-2-3-5-13(12)22-15(23-14)17(18,19)20/h2-9H,1H3,(H2,21,25,26)(H,22,23,24)
InChIKeySTHWFRGHUJKKKW-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.81
Rot. Bonds4

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

1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea (PubChem CID 59081814) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
PubChem CID59081814
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
SMILESCOc1ccc(NC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C17H14F3N5O2/c1-27-11-8-6-10(7-9-11)21-16(26)25-24-14-12-4-2-3-5-13(12)22-15(23-14)17(18,19)20/h2-9H,1H3,(H2,21,25,26)(H,22,23,24)
InChIKeySTHWFRGHUJKKKW-UHFFFAOYSA-N
XLogP3.81
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
CID 54327090
1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea
CID 58672454
5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol
CID 135846545
1-(1H-indazol-3-yl)-3-(4-methoxyphenyl)urea
CID 25197519
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
N-(4-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 32677860
N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2-(trifluoromethyl)quinazolin-4-amine
CID 8982089
1,3-bis(4-methoxyphenyl)urea
CID 139045428
[2-(trifluoromethyl)quinazolin-4-yl]hydrazine
CID 1475464
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 21003732
N-ethyl-2-(trifluoromethyl)quinazolin-4-amine
CID 21003229

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea (CID 59081814) is 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea is COc1ccc(NC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
The InChIKey is STHWFRGHUJKKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-27-11-8-6-10(7-9-11)21-16(26)25-24-14-12-4-2-3-5-13(12)22-15(23-14)17(18,19)20/h2-9H,1H3,(H2,21,25,26)(H,22,23,24).
What are the key properties of 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea?
1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea has a molecular weight of 377.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea is sourced from PubChem (CID 59081814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).