N-but-3-ynyl-5-chloropyrimidin-2-amine

C8H8ClN3 — CID 79556886

IUPACN-but-3-ynyl-5-chloropyrimidin-2-amine
SMILESC#CCCNc1ncc(Cl)cn1
InChIInChI=1S/C8H8ClN3/c1-2-3-4-10-8-11-5-7(9)6-12-8/h1,5-6H,3-4H2,(H,10,11,12)
InChIKeyABQRSFBSSIJRKK-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.57
Rot. Bonds3

About N-but-3-ynyl-5-chloropyrimidin-2-amine

N-but-3-ynyl-5-chloropyrimidin-2-amine (PubChem CID 79556886) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is N-but-3-ynyl-5-chloropyrimidin-2-amine.

Molecular Properties

Compound NameN-but-3-ynyl-5-chloropyrimidin-2-amine
PubChem CID79556886
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC NameN-but-3-ynyl-5-chloropyrimidin-2-amine
SMILESC#CCCNc1ncc(Cl)cn1
InChIInChI=1S/C8H8ClN3/c1-2-3-4-10-8-11-5-7(9)6-12-8/h1,5-6H,3-4H2,(H,10,11,12)
InChIKeyABQRSFBSSIJRKK-UHFFFAOYSA-N
XLogP1.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-but-3-ynyl-5-chloropyrimidin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-Pyrimidinamine, 5-chloro-
CID 79479
5-Chloropyrimidine
CID 12600384
2,5-Dichloropyrimidine
CID 590641
5-Chloropyrimidine-2,4-diamine
CID 12580432
(5-Chloropyrimidin-2-yl)methanamine
CID 11018991
2,5-dichloro-N-methylpyrimidin-4-amine
CID 18981247
1-(5-Chloropyrimidin-2-yl)methanamine hydrochloride
CID 75531030
5-Chloro-2-(piperazin-1-yl)pyrimidine dihydrochloride
CID 86277751
3-Pyrimidin-5-ylprop-2-yn-1-amine;trihydrochloride
CID 145953474
5-Chloro-1-methylpyrimidin-1-ium
CID 172444422
5-Chloro-4-fluoropyrimidin-2-amine
CID 129883967
5-Chloro-N-methylpyrimidin-2-amine
CID 20754774

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-5-chloropyrimidin-2-amine?
The IUPAC name of N-but-3-ynyl-5-chloropyrimidin-2-amine (CID 79556886) is N-but-3-ynyl-5-chloropyrimidin-2-amine.
What is the SMILES notation for N-but-3-ynyl-5-chloropyrimidin-2-amine?
The canonical SMILES for N-but-3-ynyl-5-chloropyrimidin-2-amine is C#CCCNc1ncc(Cl)cn1.
What is the InChIKey of N-but-3-ynyl-5-chloropyrimidin-2-amine?
The InChIKey is ABQRSFBSSIJRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-2-3-4-10-8-11-5-7(9)6-12-8/h1,5-6H,3-4H2,(H,10,11,12).
What are the key properties of N-but-3-ynyl-5-chloropyrimidin-2-amine?
N-but-3-ynyl-5-chloropyrimidin-2-amine has a molecular weight of 181.63 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-5-chloropyrimidin-2-amine is sourced from PubChem (CID 79556886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).