3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol

C16H22BrN5O2S — CID 91305721

IUPAC3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
SMILESCC=S(N)(=O)c1ccc(Nc2ncc(Br)c(NC(C)C(C)O)n2)cc1
InChIInChI=1S/C16H22BrN5O2S/c1-4-25(18,24)13-7-5-12(6-8-13)21-16-19-9-14(17)15(22-16)20-10(2)11(3)23/h4-11,23H,1-3H3,(H2,18,24)(H2,19,20,21,22)
InChIKeyZXVDCRRZIASKES-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.50
Rot. Bonds6

About 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol

3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol (PubChem CID 91305721) has the molecular formula C16H22BrN5O2S and a molecular weight of 428.36 g/mol. Its IUPAC name is 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
PubChem CID91305721
Molecular FormulaC16H22BrN5O2S
Molecular Weight428.36 g/mol
Exact Mass427.07
IUPAC Name3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
SMILESCC=S(N)(=O)c1ccc(Nc2ncc(Br)c(NC(C)C(C)O)n2)cc1
InChIInChI=1S/C16H22BrN5O2S/c1-4-25(18,24)13-7-5-12(6-8-13)21-16-19-9-14(17)15(22-16)20-10(2)11(3)23/h4-11,23H,1-3H3,(H2,18,24)(H2,19,20,21,22)
InChIKeyZXVDCRRZIASKES-UHFFFAOYSA-N
XLogP2.50
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123723559
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764095
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
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
CID 58646379
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393
2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
CID 58996902
(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674044
3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123663133

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol (CID 91305721) is 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol is CC=S(N)(=O)c1ccc(Nc2ncc(Br)c(NC(C)C(C)O)n2)cc1.
What is the InChIKey of 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is ZXVDCRRZIASKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2S/c1-4-25(18,24)13-7-5-12(6-8-13)21-16-19-9-14(17)15(22-16)20-10(2)11(3)23/h4-11,23H,1-3H3,(H2,18,24)(H2,19,20,21,22).
What are the key properties of 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol?
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 428.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 91305721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).