N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide

C23H26N6O5S — CID 146166240

IUPACN-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc(C(=O)NCc3ccccc3)c2CO)cc1
InChIInChI=1S/C23H26N6O5S/c24-35(32,33)18-8-6-17(7-9-18)26-21-19(15-30)20(22(31)25-14-16-4-2-1-3-5-16)27-23(28-21)29-10-12-34-13-11-29/h1-9,30H,10-15H2,(H,25,31)(H2,24,32,33)(H,26,27,28)
InChIKeyINDPXNOHOPNYKS-UHFFFAOYSA-N
MW498.57 g/mol
LogP1.13
Rot. Bonds8

About N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide

N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide (PubChem CID 146166240) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
PubChem CID146166240
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC NameN-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc(C(=O)NCc3ccccc3)c2CO)cc1
InChIInChI=1S/C23H26N6O5S/c24-35(32,33)18-8-6-17(7-9-18)26-21-19(15-30)20(22(31)25-14-16-4-2-1-3-5-16)27-23(28-21)29-10-12-34-13-11-29/h1-9,30H,10-15H2,(H,25,31)(H2,24,32,33)(H,26,27,28)
InChIKeyINDPXNOHOPNYKS-UHFFFAOYSA-N
XLogP1.13
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide (CID 146166240) is N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide is NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc(C(=O)NCc3ccccc3)c2CO)cc1.
What is the InChIKey of N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The InChIKey is INDPXNOHOPNYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c24-35(32,33)18-8-6-17(7-9-18)26-21-19(15-30)20(22(31)25-14-16-4-2-1-3-5-16)27-23(28-21)29-10-12-34-13-11-29/h1-9,30H,10-15H2,(H,25,31)(H2,24,32,33)(H,26,27,28).
What are the key properties of N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 146166240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).