1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea

C17H17BrN8O5S — CID 171350174

About 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea

1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea (PubChem CID 171350174) has the molecular formula C17H17BrN8O5S and a molecular weight of 525.35 g/mol. Its IUPAC name is 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea
• PubChem CID: 171350174
• Molecular Formula: C17H17BrN8O5S
• Molecular Weight: 525.35 g/mol
• Exact Mass: 524.02
• IUPAC Name: 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1NCC(=O)NNC(=S)NCC1C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C17H17BrN8O5S/c1-7-21-11-3-2-8(18)4-9(11)15(30)26(7)20-6-12(27)24-25-17(32)19-5-10-13(28)22-16(31)23-14(10)29/h2-4,10,20H,5-6H2,1H3,(H,24,27)(H2,19,25,32)(H2,22,23,28,29,31)
• InChIKey: UEGBISPMBCRPCI-UHFFFAOYSA-N
• XLogP: -1.51
• TPSA: 175.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.35
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea?

The IUPAC name of 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea (CID 171350174) is 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea.

What is the SMILES notation for 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea?

The canonical SMILES for 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea is Cc1nc2ccc(Br)cc2c(=O)n1NCC(=O)NNC(=S)NCC1C(=O)NC(=O)NC1=O.

What is the InChIKey of 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea?

The InChIKey is UEGBISPMBCRPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN8O5S/c1-7-21-11-3-2-8(18)4-9(11)15(30)26(7)20-6-12(27)24-25-17(32)19-5-10-13(28)22-16(31)23-14(10)29/h2-4,10,20H,5-6H2,1H3,(H,24,27)(H2,19,25,32)(H2,22,23,28,29,31).

What are the key properties of 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea?

1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea has a molecular weight of 525.35 g/mol, XLogP of -1.51, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]acetyl]amino]-3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]thiourea is sourced from PubChem (CID 171350174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).