4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine

C11H13Cl2N7 — CID 158620789

IUPAC4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1CCCNc1ncnc(Cl)c1N
InChIInChI=1S/C11H13Cl2N7/c12-9-7(14)6(17-4-18-9)2-1-3-16-11-8(15)10(13)19-5-20-11/h4-5H,1-3,14-15H2,(H,16,19,20)
InChIKeyHXYRTJCWZVNOQG-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.78
Rot. Bonds5

About 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine

4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine (PubChem CID 158620789) has the molecular formula C11H13Cl2N7 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine
PubChem CID158620789
Molecular FormulaC11H13Cl2N7
Molecular Weight314.18 g/mol
Exact Mass313.06
IUPAC Name4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1CCCNc1ncnc(Cl)c1N
InChIInChI=1S/C11H13Cl2N7/c12-9-7(14)6(17-4-18-9)2-1-3-16-11-8(15)10(13)19-5-20-11/h4-5H,1-3,14-15H2,(H,16,19,20)
InChIKeyHXYRTJCWZVNOQG-UHFFFAOYSA-N
XLogP1.78
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-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-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine?
The IUPAC name of 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine (CID 158620789) is 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine is Nc1c(Cl)ncnc1CCCNc1ncnc(Cl)c1N.
What is the InChIKey of 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine?
The InChIKey is HXYRTJCWZVNOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N7/c12-9-7(14)6(17-4-18-9)2-1-3-16-11-8(15)10(13)19-5-20-11/h4-5H,1-3,14-15H2,(H,16,19,20).
What are the key properties of 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine?
4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine has a molecular weight of 314.18 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(5-amino-6-chloropyrimidin-4-yl)propyl]-6-chloropyrimidine-4,5-diamine is sourced from PubChem (CID 158620789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).