sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide

C27H27BrN5NaO5S — CID 23662235

IUPACsodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide
SMILESCc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+]
InChIInChI=1S/C27H27BrN5O5S.Na/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26;/h4-11,14-15,17,34H,12-13,16H2,1-3H3;/q-1;+1
InChIKeyAYPFGFGBDODFHI-UHFFFAOYSA-N
MW636.50 g/mol
LogP2.13
Rot. Bonds11

About sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide

sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide (PubChem CID 23662235) has the molecular formula C27H27BrN5NaO5S and a molecular weight of 636.50 g/mol. Its IUPAC name is sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide
PubChem CID23662235
Molecular FormulaC27H27BrN5NaO5S
Molecular Weight636.50 g/mol
Exact Mass635.08
IUPAC Namesodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide
SMILESCc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+]
InChIInChI=1S/C27H27BrN5O5S.Na/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26;/h4-11,14-15,17,34H,12-13,16H2,1-3H3;/q-1;+1
InChIKeyAYPFGFGBDODFHI-UHFFFAOYSA-N
XLogP2.13
TPSA138.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide?
The IUPAC name of sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide (CID 23662235) is sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide.
What is the SMILES notation for sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide?
The canonical SMILES for sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide is Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+].
What is the InChIKey of sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide?
The InChIKey is AYPFGFGBDODFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN5O5S.Na/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26;/h4-11,14-15,17,34H,12-13,16H2,1-3H3;/q-1;+1.
What are the key properties of sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide?
sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide has a molecular weight of 636.50 g/mol, XLogP of 2.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]sulfonylazanide is sourced from PubChem (CID 23662235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).