N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine

C11H14ClN3 — CID 106195802

IUPACN-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine
SMILESCC#CCNc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C11H14ClN3/c1-4-5-6-13-11-9(8(2)3)10(12)14-7-15-11/h7-8H,6H2,1-3H3,(H,13,14,15)
InChIKeyYZWBKGKLWQGVJS-UHFFFAOYSA-N
MW223.71 g/mol
LogP2.69
Rot. Bonds3

About N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine

N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine (PubChem CID 106195802) has the molecular formula C11H14ClN3 and a molecular weight of 223.71 g/mol. Its IUPAC name is N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine
PubChem CID106195802
Molecular FormulaC11H14ClN3
Molecular Weight223.71 g/mol
Exact Mass223.09
IUPAC NameN-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine
SMILESCC#CCNc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C11H14ClN3/c1-4-5-6-13-11-9(8(2)3)10(12)14-7-15-11/h7-8H,6H2,1-3H3,(H,13,14,15)
InChIKeyYZWBKGKLWQGVJS-UHFFFAOYSA-N
XLogP2.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine (CID 106195802) is N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine is CC#CCNc1ncnc(Cl)c1C(C)C.
What is the InChIKey of N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is YZWBKGKLWQGVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3/c1-4-5-6-13-11-9(8(2)3)10(12)14-7-15-11/h7-8H,6H2,1-3H3,(H,13,14,15).
What are the key properties of N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine?
N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 223.71 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 106195802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).