4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C15H20N6O4S — CID 156555412

IUPAC4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILES[H]/N=C/c1c(NC)nc(OCCO)nc1NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N6O4S/c1-18-13-12(8-16)14(21-15(20-13)25-7-6-22)19-9-10-2-4-11(5-3-10)26(17,23)24/h2-5,8,16,22H,6-7,9H2,1H3,(H2,17,23,24)(H2,18,19,20,21)/b16-8+
InChIKeyOCDVMIHSTQIFCK-LZYBPNLTSA-N
MW380.43 g/mol
LogP0.15
Rot. Bonds9

About 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 156555412) has the molecular formula C15H20N6O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID156555412
Molecular FormulaC15H20N6O4S
Molecular Weight380.43 g/mol
Exact Mass380.13
IUPAC Name4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILES[H]/N=C/c1c(NC)nc(OCCO)nc1NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N6O4S/c1-18-13-12(8-16)14(21-15(20-13)25-7-6-22)19-9-10-2-4-11(5-3-10)26(17,23)24/h2-5,8,16,22H,6-7,9H2,1H3,(H2,17,23,24)(H2,18,19,20,21)/b16-8+
InChIKeyOCDVMIHSTQIFCK-LZYBPNLTSA-N
XLogP0.15
TPSA163.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 156555412) is 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is [H]/N=C/c1c(NC)nc(OCCO)nc1NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is OCDVMIHSTQIFCK-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H20N6O4S/c1-18-13-12(8-16)14(21-15(20-13)25-7-6-22)19-9-10-2-4-11(5-3-10)26(17,23)24/h2-5,8,16,22H,6-7,9H2,1H3,(H2,17,23,24)(H2,18,19,20,21)/b16-8+.
What are the key properties of 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 156555412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).