4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide

C14H17BrN4O3S — CID 122185736

IUPAC4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br
InChIInChI=1S/C14H17BrN4O3S/c1-8(20)9(2)22-13-12(15)7-17-14(19-13)18-10-3-5-11(6-4-10)23(16)21/h3-9,20H,16H2,1-2H3,(H,17,18,19)/t8-,9-,23?/m1/s1
InChIKeySPRSVKHLNRKLHA-BIJWWHILSA-N
MW401.29 g/mol
LogP2.11
Rot. Bonds6

About 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide

4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide (PubChem CID 122185736) has the molecular formula C14H17BrN4O3S and a molecular weight of 401.29 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide
PubChem CID122185736
Molecular FormulaC14H17BrN4O3S
Molecular Weight401.29 g/mol
Exact Mass400.02
IUPAC Name4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br
InChIInChI=1S/C14H17BrN4O3S/c1-8(20)9(2)22-13-12(15)7-17-14(19-13)18-10-3-5-11(6-4-10)23(16)21/h3-9,20H,16H2,1-2H3,(H,17,18,19)/t8-,9-,23?/m1/s1
InChIKeySPRSVKHLNRKLHA-BIJWWHILSA-N
XLogP2.11
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide?
The IUPAC name of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide (CID 122185736) is 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide.
What is the SMILES notation for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide?
The canonical SMILES for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide is C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide?
The InChIKey is SPRSVKHLNRKLHA-BIJWWHILSA-N. The full InChI is InChI=1S/C14H17BrN4O3S/c1-8(20)9(2)22-13-12(15)7-17-14(19-13)18-10-3-5-11(6-4-10)23(16)21/h3-9,20H,16H2,1-2H3,(H,17,18,19)/t8-,9-,23?/m1/s1.
What are the key properties of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide?
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide has a molecular weight of 401.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]benzenesulfinamide is sourced from PubChem (CID 122185736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).