1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

C25H28Cl2F3N5O2 — CID 6539002

IUPAC1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(N(CCCC(F)(F)F)c3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C25H28Cl2F3N5O2/c1-34(2)15-19(36)16-37-20-7-5-18(6-8-20)32-24-31-12-10-23(33-24)35(13-3-11-25(28,29)30)22-14-17(26)4-9-21(22)27/h4-10,12,14,19,36H,3,11,13,15-16H2,1-2H3,(H,31,32,33)
InChIKeyHQGMRHNRHQZULO-UHFFFAOYSA-N
MW558.43 g/mol
LogP6.31
Rot. Bonds12

About 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6539002) has the molecular formula C25H28Cl2F3N5O2 and a molecular weight of 558.43 g/mol. Its IUPAC name is 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6539002
Molecular FormulaC25H28Cl2F3N5O2
Molecular Weight558.43 g/mol
Exact Mass557.16
IUPAC Name1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(N(CCCC(F)(F)F)c3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C25H28Cl2F3N5O2/c1-34(2)15-19(36)16-37-20-7-5-18(6-8-20)32-24-31-12-10-23(33-24)35(13-3-11-25(28,29)30)22-14-17(26)4-9-21(22)27/h4-10,12,14,19,36H,3,11,13,15-16H2,1-2H3,(H,31,32,33)
InChIKeyHQGMRHNRHQZULO-UHFFFAOYSA-N
XLogP6.31
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol with MolForge

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Related Compounds

2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile
CID 6538998
1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 6538997
1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
1-[4-[(4-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336503
4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
CID 18186473
1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride
CID 18186500
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516
1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
CID 47084473
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895691
4-chloro-N-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 71914612
4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112900604
1-(4-chlorophenoxy)-3-(3,4-dichloroanilino)propan-2-ol
CID 63488455

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6539002) is 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(Nc2nccc(N(CCCC(F)(F)F)c3cc(Cl)ccc3Cl)n2)cc1.
What is the InChIKey of 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is HQGMRHNRHQZULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F3N5O2/c1-34(2)15-19(36)16-37-20-7-5-18(6-8-20)32-24-31-12-10-23(33-24)35(13-3-11-25(28,29)30)22-14-17(26)4-9-21(22)27/h4-10,12,14,19,36H,3,11,13,15-16H2,1-2H3,(H,31,32,33).
What are the key properties of 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 558.43 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6539002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).