3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile

C7H9ClN6 — CID 118948902

IUPAC3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile
SMILESN#CCCNc1nc(N)nc(Cl)c1N
InChIInChI=1S/C7H9ClN6/c8-5-4(10)6(12-3-1-2-9)14-7(11)13-5/h1,3,10H2,(H3,11,12,13,14)
InChIKeyIAVNTDILWYEMKM-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.62
Rot. Bonds3

About 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile

3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile (PubChem CID 118948902) has the molecular formula C7H9ClN6 and a molecular weight of 212.64 g/mol. Its IUPAC name is 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile
PubChem CID118948902
Molecular FormulaC7H9ClN6
Molecular Weight212.64 g/mol
Exact Mass212.06
IUPAC Name3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile
SMILESN#CCCNc1nc(N)nc(Cl)c1N
InChIInChI=1S/C7H9ClN6/c8-5-4(10)6(12-3-1-2-9)14-7(11)13-5/h1,3,10H2,(H3,11,12,13,14)
InChIKeyIAVNTDILWYEMKM-UHFFFAOYSA-N
XLogP0.62
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile?
The IUPAC name of 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile (CID 118948902) is 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile is N#CCCNc1nc(N)nc(Cl)c1N.
What is the InChIKey of 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile?
The InChIKey is IAVNTDILWYEMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN6/c8-5-4(10)6(12-3-1-2-9)14-7(11)13-5/h1,3,10H2,(H3,11,12,13,14).
What are the key properties of 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile?
3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile has a molecular weight of 212.64 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile is sourced from PubChem (CID 118948902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).