N-but-2-ynyl-2-chloropyrimidin-4-amine

C8H8ClN3 — CID 103918065

IUPACN-but-2-ynyl-2-chloropyrimidin-4-amine
SMILESCC#CCNc1ccnc(Cl)n1
InChIInChI=1S/C8H8ClN3/c1-2-3-5-10-7-4-6-11-8(9)12-7/h4,6H,5H2,1H3,(H,10,11,12)
InChIKeyWCCJRBJAWYKESH-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.57
Rot. Bonds2

About N-but-2-ynyl-2-chloropyrimidin-4-amine

N-but-2-ynyl-2-chloropyrimidin-4-amine (PubChem CID 103918065) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is N-but-2-ynyl-2-chloropyrimidin-4-amine.

Molecular Properties

Compound NameN-but-2-ynyl-2-chloropyrimidin-4-amine
PubChem CID103918065
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC NameN-but-2-ynyl-2-chloropyrimidin-4-amine
SMILESCC#CCNc1ccnc(Cl)n1
InChIInChI=1S/C8H8ClN3/c1-2-3-5-10-7-4-6-11-8(9)12-7/h4,6H,5H2,1H3,(H,10,11,12)
InChIKeyWCCJRBJAWYKESH-UHFFFAOYSA-N
XLogP1.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'triple_bond', 'substructure': 'N/A'}

Analyze N-but-2-ynyl-2-chloropyrimidin-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

Related Compounds

(2R)-1-[(2-chloropyrimidin-4-yl)amino]propan-2-ol
CID 94405682
2-chloro-N-[(1-methylcyclopropyl)methyl]pyrimidin-4-amine
CID 103761593
2-chloro-N-(2,4,4-trimethylpentan-2-yl)pyrimidin-4-amine
CID 62344273
2-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
CID 62343653
2-[(2-chloropyrimidin-4-yl)amino]-N-methylacetamide
CID 62341681
1-N-(2-chloropyrimidin-4-yl)propane-1,2-diamine;propane
CID 145372300
2-chloro-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-amine
CID 62342670
2-chloro-N-[(2,2-dimethylcyclopropyl)methyl]pyrimidin-4-amine
CID 103761521
1-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 130162610
2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine
CID 115695390
2-chloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyrimidin-4-amine
CID 106898455
3-[(2-chloropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 103761458

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-2-chloropyrimidin-4-amine?
The IUPAC name of N-but-2-ynyl-2-chloropyrimidin-4-amine (CID 103918065) is N-but-2-ynyl-2-chloropyrimidin-4-amine.
What is the SMILES notation for N-but-2-ynyl-2-chloropyrimidin-4-amine?
The canonical SMILES for N-but-2-ynyl-2-chloropyrimidin-4-amine is CC#CCNc1ccnc(Cl)n1.
What is the InChIKey of N-but-2-ynyl-2-chloropyrimidin-4-amine?
The InChIKey is WCCJRBJAWYKESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-2-3-5-10-7-4-6-11-8(9)12-7/h4,6H,5H2,1H3,(H,10,11,12).
What are the key properties of N-but-2-ynyl-2-chloropyrimidin-4-amine?
N-but-2-ynyl-2-chloropyrimidin-4-amine has a molecular weight of 181.63 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2-chloropyrimidin-4-amine is sourced from PubChem (CID 103918065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).