2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine

C13H10ClN5 — CID 122443311

IUPAC2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(-c2nccc3ccc(Cl)cc23)n1
InChIInChI=1S/C13H10ClN5/c14-8-2-1-7-3-4-17-12(9(7)5-8)13-18-10(15)6-11(16)19-13/h1-6H,(H4,15,16,18,19)
InChIKeyQYUIRCLRTMTLOE-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.51
Rot. Bonds1

About 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine

2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine (PubChem CID 122443311) has the molecular formula C13H10ClN5 and a molecular weight of 271.71 g/mol. Its IUPAC name is 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine
PubChem CID122443311
Molecular FormulaC13H10ClN5
Molecular Weight271.71 g/mol
Exact Mass271.06
IUPAC Name2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(-c2nccc3ccc(Cl)cc23)n1
InChIInChI=1S/C13H10ClN5/c14-8-2-1-7-3-4-17-12(9(7)5-8)13-18-10(15)6-11(16)19-13/h1-6H,(H4,15,16,18,19)
InChIKeyQYUIRCLRTMTLOE-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 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine (CID 122443311) is 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine is Nc1cc(N)nc(-c2nccc3ccc(Cl)cc23)n1.
What is the InChIKey of 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine?
The InChIKey is QYUIRCLRTMTLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5/c14-8-2-1-7-3-4-17-12(9(7)5-8)13-18-10(15)6-11(16)19-13/h1-6H,(H4,15,16,18,19).
What are the key properties of 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine?
2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-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 2-(7-chloroisoquinolin-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 122443311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).