4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine

C12H11N5 — CID 158484232

IUPAC4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cccc3c2C=NC3)n1
InChIInChI=1S/C12H11N5/c13-12-15-5-4-11(17-12)16-10-3-1-2-8-6-14-7-9(8)10/h1-5,7H,6H2,(H3,13,15,16,17)
InChIKeyHHWXHRNUNRMRAF-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.73
Rot. Bonds2

About 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine

4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine (PubChem CID 158484232) has the molecular formula C12H11N5 and a molecular weight of 225.26 g/mol. Its IUPAC name is 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine
PubChem CID158484232
Molecular FormulaC12H11N5
Molecular Weight225.26 g/mol
Exact Mass225.10
IUPAC Name4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cccc3c2C=NC3)n1
InChIInChI=1S/C12H11N5/c13-12-15-5-4-11(17-12)16-10-3-1-2-8-6-14-7-9(8)10/h1-5,7H,6H2,(H3,13,15,16,17)
InChIKeyHHWXHRNUNRMRAF-UHFFFAOYSA-N
XLogP1.73
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine (CID 158484232) is 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine is Nc1nccc(Nc2cccc3c2C=NC3)n1.
What is the InChIKey of 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HHWXHRNUNRMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c13-12-15-5-4-11(17-12)16-10-3-1-2-8-6-14-7-9(8)10/h1-5,7H,6H2,(H3,13,15,16,17).
What are the key properties of 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine?
4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 225.26 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-isoindol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158484232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).