acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine

C34H37BrN10O2 — CID 157333784

About acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine

acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine (PubChem CID 157333784) has the molecular formula C34H37BrN10O2 and a molecular weight of 697.64 g/mol. Its IUPAC name is acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine
• PubChem CID: 157333784
• Molecular Formula: C34H37BrN10O2
• Molecular Weight: 697.64 g/mol
• Exact Mass: 696.23
• IUPAC Name: acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine
• SMILES: C#C.CC#CC#CC#CC.CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1N.CC(C)c1cnccc1Oc1cnc(N)nc1N
• InChI: InChI=1S/C12H14BrN5O.C12H15N5O.C8H6.C2H2/c1-6(2)7-4-16-10(13)3-8(7)19-9-5-17-12(15)18-11(9)14;1-7(2)8-5-15-4-3-9(8)18-10-6-16-12(14)17-11(10)13;1-3-5-7-8-6-4-2;1-2/h3-6H,1-2H3,(H4,14,15,17,18);3-7H,1-2H3,(H4,13,14,16,17);1-2H3;1-2H
• InChIKey: BFPCVNPEQJOSNF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 199.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine?

The IUPAC name of acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine (CID 157333784) is acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine.

What is the SMILES notation for acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine?

The canonical SMILES for acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine is C#C.CC#CC#CC#CC.CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1N.CC(C)c1cnccc1Oc1cnc(N)nc1N.

What is the InChIKey of acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine?

The InChIKey is BFPCVNPEQJOSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O.C12H15N5O.C8H6.C2H2/c1-6(2)7-4-16-10(13)3-8(7)19-9-5-17-12(15)18-11(9)14;1-7(2)8-5-15-4-3-9(8)18-10-6-16-12(14)17-11(10)13;1-3-5-7-8-6-4-2;1-2/h3-6H,1-2H3,(H4,14,15,17,18);3-7H,1-2H3,(H4,13,14,16,17);1-2H3;1-2H.

What are the key properties of acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine?

acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine has a molecular weight of 697.64 g/mol, XLogP of 5.95, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;octa-2,4,6-triyne;5-[(3-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 157333784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).