(2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol

C16H21BrN4O3S — CID 162649190

IUPAC(2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol
SMILES[H]N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)cc1
InChIInChI=1S/C16H21BrN4O3S/c1-4-25(18,23)13-7-5-12(6-8-13)20-16-19-9-14(17)15(21-16)24-11(3)10(2)22/h5-11,18,22H,4H2,1-3H3,(H,19,20,21)/t10-,11-,25?/m1/s1
InChIKeyUHCNAXAEICMASJ-UNCRRSRJSA-N
MW429.34 g/mol
LogP3.56
Rot. Bonds7

About (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol

(2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 162649190) has the molecular formula C16H21BrN4O3S and a molecular weight of 429.34 g/mol. Its IUPAC name is (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol
PubChem CID162649190
Molecular FormulaC16H21BrN4O3S
Molecular Weight429.34 g/mol
Exact Mass428.05
IUPAC Name(2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol
SMILES[H]N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)cc1
InChIInChI=1S/C16H21BrN4O3S/c1-4-25(18,23)13-7-5-12(6-8-13)20-16-19-9-14(17)15(21-16)24-11(3)10(2)22/h5-11,18,22H,4H2,1-3H3,(H,19,20,21)/t10-,11-,25?/m1/s1
InChIKeyUHCNAXAEICMASJ-UNCRRSRJSA-N
XLogP3.56
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol (CID 162649190) is (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol is [H]N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)cc1.
What is the InChIKey of (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is UHCNAXAEICMASJ-UNCRRSRJSA-N. The full InChI is InChI=1S/C16H21BrN4O3S/c1-4-25(18,23)13-7-5-12(6-8-13)20-16-19-9-14(17)15(21-16)24-11(3)10(2)22/h5-11,18,22H,4H2,1-3H3,(H,19,20,21)/t10-,11-,25?/m1/s1.
What are the key properties of (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol?
(2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 429.34 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 162649190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).