1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol

C22H23F4N5O2 — CID 6538997

IUPAC1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C(F)(F)F)ccc3F)n2)cc1
InChIInChI=1S/C22H23F4N5O2/c1-31(2)12-16(32)13-33-17-6-4-15(5-7-17)28-21-27-10-9-20(30-21)29-19-11-14(22(24,25)26)3-8-18(19)23/h3-11,16,32H,12-13H2,1-2H3,(H2,27,28,29,30)
InChIKeyQYNHHEWCMHMCIH-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.42
Rot. Bonds9

About 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol

1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol (PubChem CID 6538997) has the molecular formula C22H23F4N5O2 and a molecular weight of 465.45 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol
PubChem CID6538997
Molecular FormulaC22H23F4N5O2
Molecular Weight465.45 g/mol
Exact Mass465.18
IUPAC Name1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C(F)(F)F)ccc3F)n2)cc1
InChIInChI=1S/C22H23F4N5O2/c1-31(2)12-16(32)13-33-17-6-4-15(5-7-17)28-21-27-10-9-20(30-21)29-19-11-14(22(24,25)26)3-8-18(19)23/h3-11,16,32H,12-13H2,1-2H3,(H2,27,28,29,30)
InChIKeyQYNHHEWCMHMCIH-UHFFFAOYSA-N
XLogP4.42
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 6539002
1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
CID 47084473
2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile
CID 6538998
4-N-(2,5-dimethylphenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902505
4-N-(2-amino-3-fluorophenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 158865557
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
4-N-(4-ethoxyphenyl)-2-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903465
2-N-(4-methoxyphenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904768
4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
CID 18186473

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol (CID 6538997) is 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol is CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C(F)(F)F)ccc3F)n2)cc1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The InChIKey is QYNHHEWCMHMCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O2/c1-31(2)12-16(32)13-33-17-6-4-15(5-7-17)28-21-27-10-9-20(30-21)29-19-11-14(22(24,25)26)3-8-18(19)23/h3-11,16,32H,12-13H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol has a molecular weight of 465.45 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol is sourced from PubChem (CID 6538997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).