4-N-isoquinolin-1-ylpyrimidine-4,6-diamine

C13H11N5 — CID 117086445

IUPAC4-N-isoquinolin-1-ylpyrimidine-4,6-diamine
SMILESNc1cc(Nc2nccc3ccccc23)ncn1
InChIInChI=1S/C13H11N5/c14-11-7-12(17-8-16-11)18-13-10-4-2-1-3-9(10)5-6-15-13/h1-8H,(H3,14,15,16,17,18)
InChIKeyLSIJIDFXGVPWOT-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.35
Rot. Bonds2

About 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine

4-N-isoquinolin-1-ylpyrimidine-4,6-diamine (PubChem CID 117086445) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-isoquinolin-1-ylpyrimidine-4,6-diamine
PubChem CID117086445
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name4-N-isoquinolin-1-ylpyrimidine-4,6-diamine
SMILESNc1cc(Nc2nccc3ccccc23)ncn1
InChIInChI=1S/C13H11N5/c14-11-7-12(17-8-16-11)18-13-10-4-2-1-3-9(10)5-6-15-13/h1-8H,(H3,14,15,16,17,18)
InChIKeyLSIJIDFXGVPWOT-UHFFFAOYSA-N
XLogP2.35
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine (CID 117086445) is 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine is Nc1cc(Nc2nccc3ccccc23)ncn1.
What is the InChIKey of 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine?
The InChIKey is LSIJIDFXGVPWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5/c14-11-7-12(17-8-16-11)18-13-10-4-2-1-3-9(10)5-6-15-13/h1-8H,(H3,14,15,16,17,18).
What are the key properties of 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine?
4-N-isoquinolin-1-ylpyrimidine-4,6-diamine has a molecular weight of 237.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-isoquinolin-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 117086445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).