4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine

C13H10ClN5 — CID 122443304

IUPAC4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine
SMILESNc1ncc(N)c(-c2nccc3ccc(Cl)cc23)n1
InChIInChI=1S/C13H10ClN5/c14-8-2-1-7-3-4-17-11(9(7)5-8)12-10(15)6-18-13(16)19-12/h1-6H,15H2,(H2,16,18,19)
InChIKeyUZRCFVYFDDHULK-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.51
Rot. Bonds1

About 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine

4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine (PubChem CID 122443304) has the molecular formula C13H10ClN5 and a molecular weight of 271.71 g/mol. Its IUPAC name is 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine.

Molecular Properties

Compound Name4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine
PubChem CID122443304
Molecular FormulaC13H10ClN5
Molecular Weight271.71 g/mol
Exact Mass271.06
IUPAC Name4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine
SMILESNc1ncc(N)c(-c2nccc3ccc(Cl)cc23)n1
InChIInChI=1S/C13H10ClN5/c14-8-2-1-7-3-4-17-11(9(7)5-8)12-10(15)6-18-13(16)19-12/h1-6H,15H2,(H2,16,18,19)
InChIKeyUZRCFVYFDDHULK-UHFFFAOYSA-N
XLogP2.51
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine?
The IUPAC name of 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine (CID 122443304) is 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine.
What is the SMILES notation for 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine?
The canonical SMILES for 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine is Nc1ncc(N)c(-c2nccc3ccc(Cl)cc23)n1.
What is the InChIKey of 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine?
The InChIKey is UZRCFVYFDDHULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5/c14-8-2-1-7-3-4-17-11(9(7)5-8)12-10(15)6-18-13(16)19-12/h1-6H,15H2,(H2,16,18,19).
What are the key properties of 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine?
4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine has a molecular weight of 271.71 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroisoquinolin-1-yl)pyrimidine-2,5-diamine is sourced from PubChem (CID 122443304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).