1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H22F3N5O3 — CID 164612359

IUPAC1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C22H22F3N5O3/c1-21(2,32)12-26-18-11-19(28-13-27-18)33-17-8-6-15(7-9-17)29-20(31)30-16-5-3-4-14(10-16)22(23,24)25/h3-11,13,32H,12H2,1-2H3,(H,26,27,28)(H2,29,30,31)
InChIKeyDXBSLZLNIUZIQJ-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.11
Rot. Bonds7

About 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 164612359) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID164612359
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C22H22F3N5O3/c1-21(2,32)12-26-18-11-19(28-13-27-18)33-17-8-6-15(7-9-17)29-20(31)30-16-5-3-4-14(10-16)22(23,24)25/h3-11,13,32H,12H2,1-2H3,(H,26,27,28)(H2,29,30,31)
InChIKeyDXBSLZLNIUZIQJ-UHFFFAOYSA-N
XLogP5.11
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Ast-487
CID 11409972
N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 50997674
1-(4-(Pyridin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15942672
2,4-Bis anilino pyrimidine deriv. 12
CID 6538995
1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea
CID 11260561
Type II inhibitor, 5
CID 16061468
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445950
(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
CID 448994
US9580449, Example A241
CID 71473856
2,4-Bis anilino pyrimidine deriv. 14
CID 6538997
4-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 4469813

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 164612359) is 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DXBSLZLNIUZIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-21(2,32)12-26-18-11-19(28-13-27-18)33-17-8-6-15(7-9-17)29-20(31)30-16-5-3-4-14(10-16)22(23,24)25/h3-11,13,32H,12H2,1-2H3,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 461.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164612359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).