1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C19H22BrN5O2S2 — CID 21300395

IUPAC1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Nc2ncc(Br)c(Sc3nccs3)n2)cc1
InChIInChI=1S/C19H22BrN5O2S2/c1-12(2)22-9-14(26)11-27-15-5-3-13(4-6-15)24-18-23-10-16(20)17(25-18)29-19-21-7-8-28-19/h3-8,10,12,14,22,26H,9,11H2,1-2H3,(H,23,24,25)
InChIKeyNYYTWYOKFLPEEP-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.33
Rot. Bonds10

About 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 21300395) has the molecular formula C19H22BrN5O2S2 and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID21300395
Molecular FormulaC19H22BrN5O2S2
Molecular Weight496.46 g/mol
Exact Mass495.04
IUPAC Name1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(Nc2ncc(Br)c(Sc3nccs3)n2)cc1
InChIInChI=1S/C19H22BrN5O2S2/c1-12(2)22-9-14(26)11-27-15-5-3-13(4-6-15)24-18-23-10-16(20)17(25-18)29-19-21-7-8-28-19/h3-8,10,12,14,22,26H,9,11H2,1-2H3,(H,23,24,25)
InChIKeyNYYTWYOKFLPEEP-UHFFFAOYSA-N
XLogP4.33
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 18186496
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 83231577
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine
CID 10277901

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 21300395) is 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(Nc2ncc(Br)c(Sc3nccs3)n2)cc1.
What is the InChIKey of 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is NYYTWYOKFLPEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2S2/c1-12(2)22-9-14(26)11-27-15-5-3-13(4-6-15)24-18-23-10-16(20)17(25-18)29-19-21-7-8-28-19/h3-8,10,12,14,22,26H,9,11H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 496.46 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 21300395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).