6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine

C9H11BrN4 — CID 116797399

IUPAC6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine
SMILESC#CCC(C)Nc1nc(N)cc(Br)n1
InChIInChI=1S/C9H11BrN4/c1-3-4-6(2)12-9-13-7(10)5-8(11)14-9/h1,5-6H,4H2,2H3,(H3,11,12,13,14)
InChIKeyZKNJADPXPNTVMN-UHFFFAOYSA-N
MW255.12 g/mol
LogP1.64
Rot. Bonds3

About 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine

6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine (PubChem CID 116797399) has the molecular formula C9H11BrN4 and a molecular weight of 255.12 g/mol. Its IUPAC name is 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine
PubChem CID116797399
Molecular FormulaC9H11BrN4
Molecular Weight255.12 g/mol
Exact Mass254.02
IUPAC Name6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine
SMILESC#CCC(C)Nc1nc(N)cc(Br)n1
InChIInChI=1S/C9H11BrN4/c1-3-4-6(2)12-9-13-7(10)5-8(11)14-9/h1,5-6H,4H2,2H3,(H3,11,12,13,14)
InChIKeyZKNJADPXPNTVMN-UHFFFAOYSA-N
XLogP1.64
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine (CID 116797399) is 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine is C#CCC(C)Nc1nc(N)cc(Br)n1.
What is the InChIKey of 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine?
The InChIKey is ZKNJADPXPNTVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4/c1-3-4-6(2)12-9-13-7(10)5-8(11)14-9/h1,5-6H,4H2,2H3,(H3,11,12,13,14).
What are the key properties of 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine?
6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine has a molecular weight of 255.12 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-pent-4-yn-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 116797399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).