N-pent-4-yn-2-ylpyrimidin-2-amine

C9H11N3 — CID 115658926

IUPACN-pent-4-yn-2-ylpyrimidin-2-amine
SMILESC#CCC(C)Nc1ncccn1
InChIInChI=1S/C9H11N3/c1-3-5-8(2)12-9-10-6-4-7-11-9/h1,4,6-8H,5H2,2H3,(H,10,11,12)
InChIKeyFJRKTYJKYJSFPN-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.30
Rot. Bonds3

About N-pent-4-yn-2-ylpyrimidin-2-amine

N-pent-4-yn-2-ylpyrimidin-2-amine (PubChem CID 115658926) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is N-pent-4-yn-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-pent-4-yn-2-ylpyrimidin-2-amine
PubChem CID115658926
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC NameN-pent-4-yn-2-ylpyrimidin-2-amine
SMILESC#CCC(C)Nc1ncccn1
InChIInChI=1S/C9H11N3/c1-3-5-8(2)12-9-10-6-4-7-11-9/h1,4,6-8H,5H2,2H3,(H,10,11,12)
InChIKeyFJRKTYJKYJSFPN-UHFFFAOYSA-N
XLogP1.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-pent-4-yn-2-ylpyrimidin-2-amine?
The IUPAC name of N-pent-4-yn-2-ylpyrimidin-2-amine (CID 115658926) is N-pent-4-yn-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-pent-4-yn-2-ylpyrimidin-2-amine?
The canonical SMILES for N-pent-4-yn-2-ylpyrimidin-2-amine is C#CCC(C)Nc1ncccn1.
What is the InChIKey of N-pent-4-yn-2-ylpyrimidin-2-amine?
The InChIKey is FJRKTYJKYJSFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-5-8(2)12-9-10-6-4-7-11-9/h1,4,6-8H,5H2,2H3,(H,10,11,12).
What are the key properties of N-pent-4-yn-2-ylpyrimidin-2-amine?
N-pent-4-yn-2-ylpyrimidin-2-amine has a molecular weight of 161.21 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-yn-2-ylpyrimidin-2-amine is sourced from PubChem (CID 115658926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).