6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine

C20H15BrN6O4S — CID 3397432

About 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine

6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 3397432) has the molecular formula C20H15BrN6O4S and a molecular weight of 515.35 g/mol. Its IUPAC name is 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
• PubChem CID: 3397432
• Molecular Formula: C20H15BrN6O4S
• Molecular Weight: 515.35 g/mol
• Exact Mass: 514.01
• IUPAC Name: 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine
• SMILES: COc1cc(Br)ccc1Oc1ncnc(NCc2ccc(-c3csnn3)cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C20H15BrN6O4S/c1-30-17-8-14(21)6-7-16(17)31-20-18(27(28)29)19(23-11-24-20)22-9-12-2-4-13(5-3-12)15-10-32-26-25-15/h2-8,10-11H,9H2,1H3,(H,22,23,24)
• InChIKey: KKTVXBWLBWTRNE-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 125.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.35
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The IUPAC name of 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine (CID 3397432) is 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The canonical SMILES for 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine is COc1cc(Br)ccc1Oc1ncnc(NCc2ccc(-c3csnn3)cc2)c1[N+](=O)[O-].

What is the InChIKey of 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

The InChIKey is KKTVXBWLBWTRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6O4S/c1-30-17-8-14(21)6-7-16(17)31-20-18(27(28)29)19(23-11-24-20)22-9-12-2-4-13(5-3-12)15-10-32-26-25-15/h2-8,10-11H,9H2,1H3,(H,22,23,24).

What are the key properties of 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine?

6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 515.35 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromo-2-methoxyphenoxy)-5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 3397432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).