4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine

C7H7ClN4O — CID 154881649

IUPAC4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine
SMILESC#CCOc1nc(N)nc(Cl)c1N
InChIInChI=1S/C7H7ClN4O/c1-2-3-13-6-4(9)5(8)11-7(10)12-6/h1H,3,9H2,(H2,10,11,12)
InChIKeyZDJOAFVUYCDIFM-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.31
Rot. Bonds2

About 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine

4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine (PubChem CID 154881649) has the molecular formula C7H7ClN4O and a molecular weight of 198.61 g/mol. Its IUPAC name is 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine.

Molecular Properties

Compound Name4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine
PubChem CID154881649
Molecular FormulaC7H7ClN4O
Molecular Weight198.61 g/mol
Exact Mass198.03
IUPAC Name4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine
SMILESC#CCOc1nc(N)nc(Cl)c1N
InChIInChI=1S/C7H7ClN4O/c1-2-3-13-6-4(9)5(8)11-7(10)12-6/h1H,3,9H2,(H2,10,11,12)
InChIKeyZDJOAFVUYCDIFM-UHFFFAOYSA-N
XLogP0.31
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine 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 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine?
The IUPAC name of 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine (CID 154881649) is 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine.
What is the SMILES notation for 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine?
The canonical SMILES for 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine is C#CCOc1nc(N)nc(Cl)c1N.
What is the InChIKey of 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine?
The InChIKey is ZDJOAFVUYCDIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O/c1-2-3-13-6-4(9)5(8)11-7(10)12-6/h1H,3,9H2,(H2,10,11,12).
What are the key properties of 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine?
4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine has a molecular weight of 198.61 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-prop-2-ynoxypyrimidine-2,5-diamine is sourced from PubChem (CID 154881649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).