2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol

C15H15BrN4O3S — CID 174579476

IUPAC2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol
SMILESC#CCc1nc(Nc2cccc(S(=O)(=O)CCO)c2)nc(N)c1Br
InChIInChI=1S/C15H15BrN4O3S/c1-2-4-12-13(16)14(17)20-15(19-12)18-10-5-3-6-11(9-10)24(22,23)8-7-21/h1,3,5-6,9,21H,4,7-8H2,(H3,17,18,19,20)
InChIKeyNVOLFAPICPDNMJ-UHFFFAOYSA-N
MW411.28 g/mol
LogP1.51
Rot. Bonds6

About 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol

2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol (PubChem CID 174579476) has the molecular formula C15H15BrN4O3S and a molecular weight of 411.28 g/mol. Its IUPAC name is 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol
PubChem CID174579476
Molecular FormulaC15H15BrN4O3S
Molecular Weight411.28 g/mol
Exact Mass410.00
IUPAC Name2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol
SMILESC#CCc1nc(Nc2cccc(S(=O)(=O)CCO)c2)nc(N)c1Br
InChIInChI=1S/C15H15BrN4O3S/c1-2-4-12-13(16)14(17)20-15(19-12)18-10-5-3-6-11(9-10)24(22,23)8-7-21/h1,3,5-6,9,21H,4,7-8H2,(H3,17,18,19,20)
InChIKeyNVOLFAPICPDNMJ-UHFFFAOYSA-N
XLogP1.51
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol?
The IUPAC name of 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol (CID 174579476) is 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol?
The canonical SMILES for 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol is C#CCc1nc(Nc2cccc(S(=O)(=O)CCO)c2)nc(N)c1Br.
What is the InChIKey of 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol?
The InChIKey is NVOLFAPICPDNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3S/c1-2-4-12-13(16)14(17)20-15(19-12)18-10-5-3-6-11(9-10)24(22,23)8-7-21/h1,3,5-6,9,21H,4,7-8H2,(H3,17,18,19,20).
What are the key properties of 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol?
2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol has a molecular weight of 411.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-5-bromo-6-prop-2-ynylpyrimidin-2-yl)amino]phenyl]sulfonylethanol is sourced from PubChem (CID 174579476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).