1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C15H20N10O4S2 — CID 139310500

About 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 139310500) has the molecular formula C15H20N10O4S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 139310500
• Molecular Formula: C15H20N10O4S2
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.11
• IUPAC Name: 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCCNS(=O)(=O)c1ccc(N2CCCn3ccnc32)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C15H20N10O4S2/c16-4-5-19-31(28,29)11-3-2-10(25-8-1-7-24-9-6-18-15(24)25)12(13(11)30(17,26)27)14-20-22-23-21-14/h2-3,6,9,19H,1,4-5,7-8,16H2,(H2,17,26,27)(H,20,21,22,23)
• InChIKey: NYESLCQSJHAHPO-UHFFFAOYSA-N
• XLogP: -1.51
• TPSA: 207.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 139310500) is 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)c1ccc(N2CCCn3ccnc32)c(-c2nn[nH]n2)c1S(N)(=O)=O.

What is the InChIKey of 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is NYESLCQSJHAHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N10O4S2/c16-4-5-19-31(28,29)11-3-2-10(25-8-1-7-24-9-6-18-15(24)25)12(13(11)30(17,26)27)14-20-22-23-21-14/h2-3,6,9,19H,1,4-5,7-8,16H2,(H2,17,26,27)(H,20,21,22,23).

What are the key properties of 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 468.53 g/mol, XLogP of -1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139310500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).