2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

C23H28N8O3S2 — CID 20843088

About 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (PubChem CID 20843088) has the molecular formula C23H28N8O3S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
• PubChem CID: 20843088
• Molecular Formula: C23H28N8O3S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
• SMILES: CSc1ncc(NCc2ccccc2)c(=O)n1CC(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
• InChI: InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)
• InChIKey: NSVPIISNZVMCCY-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 170.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The IUPAC name of 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (CID 20843088) is 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

What is the SMILES notation for 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The canonical SMILES for 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is CSc1ncc(NCc2ccccc2)c(=O)n1CC(=O)NC(CCCN=C(N)N)C(=O)c1nccs1.

What is the InChIKey of 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The InChIKey is NSVPIISNZVMCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27).

What are the key properties of 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide has a molecular weight of 528.66 g/mol, XLogP of 1.46, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is sourced from PubChem (CID 20843088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).