2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate

C29H33ClN6O7S — CID 10532224

IUPAC2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H32N6O3S.ClHO4/c1-19(2)25-16-22(21-8-6-5-7-9-21)17-26(20(3)4)35(25)18-28(36)34-29-31-15-14-27(33-29)32-23-10-12-24(13-11-23)39(30,37)38;2-1(3,4)5/h5-17,19-20H,18H2,1-4H3,(H3-,30,31,32,33,34,36,37,38);(H,2,3,4,5)
InChIKeyLMWHPBOLIPWZHP-UHFFFAOYSA-N
MW645.14 g/mol
LogP-0.05
Rot. Bonds9

About 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate

2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate (PubChem CID 10532224) has the molecular formula C29H33ClN6O7S and a molecular weight of 645.14 g/mol. Its IUPAC name is 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate.

Molecular Properties

Compound Name2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate
PubChem CID10532224
Molecular FormulaC29H33ClN6O7S
Molecular Weight645.14 g/mol
Exact Mass644.18
IUPAC Name2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H32N6O3S.ClHO4/c1-19(2)25-16-22(21-8-6-5-7-9-21)17-26(20(3)4)35(25)18-28(36)34-29-31-15-14-27(33-29)32-23-10-12-24(13-11-23)39(30,37)38;2-1(3,4)5/h5-17,19-20H,18H2,1-4H3,(H3-,30,31,32,33,34,36,37,38);(H,2,3,4,5)
InChIKeyLMWHPBOLIPWZHP-UHFFFAOYSA-N
XLogP-0.05
TPSA223.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate?
The IUPAC name of 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate (CID 10532224) is 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate.
What is the SMILES notation for 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate?
The canonical SMILES for 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate?
The InChIKey is LMWHPBOLIPWZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S.ClHO4/c1-19(2)25-16-22(21-8-6-5-7-9-21)17-26(20(3)4)35(25)18-28(36)34-29-31-15-14-27(33-29)32-23-10-12-24(13-11-23)39(30,37)38;2-1(3,4)5/h5-17,19-20H,18H2,1-4H3,(H3-,30,31,32,33,34,36,37,38);(H,2,3,4,5).
What are the key properties of 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate?
2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate has a molecular weight of 645.14 g/mol, XLogP of -0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate is sourced from PubChem (CID 10532224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).