1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea

C20H19BrN8O2S — CID 91466406

About 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea

1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea (PubChem CID 91466406) has the molecular formula C20H19BrN8O2S and a molecular weight of 515.40 g/mol. Its IUPAC name is 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
• PubChem CID: 91466406
• Molecular Formula: C20H19BrN8O2S
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.05
• IUPAC Name: 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
• SMILES: C=S(C)(=O)NC(=O)Nc1ccc(Nc2ncc(Br)c(Nc3ccc4nc[nH]c4c3)n2)cc1
• InChI: InChI=1S/C20H19BrN8O2S/c1-32(2,31)29-20(30)27-13-5-3-12(4-6-13)26-19-22-10-15(21)18(28-19)25-14-7-8-16-17(9-14)24-11-23-16/h3-11H,1H2,2H3,(H,23,24)(H2,22,25,26,28)(H2,27,29,30,31)
• InChIKey: MQZBOEFZNCMXMW-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 136.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea?

The IUPAC name of 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea (CID 91466406) is 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea.

What is the SMILES notation for 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea?

The canonical SMILES for 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea is C=S(C)(=O)NC(=O)Nc1ccc(Nc2ncc(Br)c(Nc3ccc4nc[nH]c4c3)n2)cc1.

What is the InChIKey of 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea?

The InChIKey is MQZBOEFZNCMXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN8O2S/c1-32(2,31)29-20(30)27-13-5-3-12(4-6-13)26-19-22-10-15(21)18(28-19)25-14-7-8-16-17(9-14)24-11-23-16/h3-11H,1H2,2H3,(H,23,24)(H2,22,25,26,28)(H2,27,29,30,31).

What are the key properties of 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea?

1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea has a molecular weight of 515.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea is sourced from PubChem (CID 91466406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).