4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide

C15H20BrN5O4S — CID 58646379

IUPAC4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
SMILESCc1cc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc(O)c1S(N)(=O)=O
InChIInChI=1S/C15H20BrN5O4S/c1-7-4-10(5-12(23)13(7)26(17,24)25)20-15-18-6-11(16)14(21-15)19-8(2)9(3)22/h4-6,8-9,22-23H,1-3H3,(H2,17,24,25)(H2,18,19,20,21)/t8-,9-/m1/s1
InChIKeyFFJNCBHDYUGRMY-RKDXNWHRSA-N
MW446.33 g/mol
LogP1.83
Rot. Bonds6

About 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide

4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide (PubChem CID 58646379) has the molecular formula C15H20BrN5O4S and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
PubChem CID58646379
Molecular FormulaC15H20BrN5O4S
Molecular Weight446.33 g/mol
Exact Mass445.04
IUPAC Name4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
SMILESCc1cc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc(O)c1S(N)(=O)=O
InChIInChI=1S/C15H20BrN5O4S/c1-7-4-10(5-12(23)13(7)26(17,24)25)20-15-18-6-11(16)14(21-15)19-8(2)9(3)22/h4-6,8-9,22-23H,1-3H3,(H2,17,24,25)(H2,18,19,20,21)/t8-,9-/m1/s1
InChIKeyFFJNCBHDYUGRMY-RKDXNWHRSA-N
XLogP1.83
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide (CID 58646379) is 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide is Cc1cc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc(O)c1S(N)(=O)=O.
What is the InChIKey of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide?
The InChIKey is FFJNCBHDYUGRMY-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H20BrN5O4S/c1-7-4-10(5-12(23)13(7)26(17,24)25)20-15-18-6-11(16)14(21-15)19-8(2)9(3)22/h4-6,8-9,22-23H,1-3H3,(H2,17,24,25)(H2,18,19,20,21)/t8-,9-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide?
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide has a molecular weight of 446.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide is sourced from PubChem (CID 58646379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).