3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol

C15H19BrN4O2S2 — CID 58727624

IUPAC3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCS(C)(=O)=Nc1ccc(Nc2ncc(Br)c(SCCCO)n2)cc1
InChIInChI=1S/C15H19BrN4O2S2/c1-24(2,22)20-12-6-4-11(5-7-12)18-15-17-10-13(16)14(19-15)23-9-3-8-21/h4-7,10,21H,3,8-9H2,1-2H3,(H,17,18,19)
InChIKeyATGNASJHBOLGTG-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.82
Rot. Bonds7

About 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol

3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 58727624) has the molecular formula C15H19BrN4O2S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID58727624
Molecular FormulaC15H19BrN4O2S2
Molecular Weight431.38 g/mol
Exact Mass430.01
IUPAC Name3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol
SMILESCS(C)(=O)=Nc1ccc(Nc2ncc(Br)c(SCCCO)n2)cc1
InChIInChI=1S/C15H19BrN4O2S2/c1-24(2,22)20-12-6-4-11(5-7-12)18-15-17-10-13(16)14(19-15)23-9-3-8-21/h4-7,10,21H,3,8-9H2,1-2H3,(H,17,18,19)
InChIKeyATGNASJHBOLGTG-UHFFFAOYSA-N
XLogP3.82
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol
CID 143294271
2-[[2-[4-[[5-bromo-4-(2-hydroxyethylsulfanyl)pyrimidin-2-yl]amino]anilino]-5-fluoropyrimidin-4-yl]amino]ethanol
CID 143697315
2-(5-bromo-2-hydrazinylpyrimidin-4-yl)sulfanylethanol
CID 80921412
4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891292
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
CID 24856571
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide
CID 24856734
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 58891063
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
CID 59764128
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol (CID 58727624) is 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol is CS(C)(=O)=Nc1ccc(Nc2ncc(Br)c(SCCCO)n2)cc1.
What is the InChIKey of 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is ATGNASJHBOLGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S2/c1-24(2,22)20-12-6-4-11(5-7-12)18-15-17-10-13(16)14(19-15)23-9-3-8-21/h4-7,10,21H,3,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol?
3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 431.38 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 58727624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).