3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile

C12H11N5 — CID 79917359

IUPAC3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ncncc1N
InChIInChI=1S/C12H11N5/c1-8-2-3-9(5-13)4-11(8)17-12-10(14)6-15-7-16-12/h2-4,6-7H,14H2,1H3,(H,15,16,17)
InChIKeyXFNPWOHZQXRODV-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.98
Rot. Bonds2

About 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile

3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile (PubChem CID 79917359) has the molecular formula C12H11N5 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
PubChem CID79917359
Molecular FormulaC12H11N5
Molecular Weight225.25 g/mol
Exact Mass225.10
IUPAC Name3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ncncc1N
InChIInChI=1S/C12H11N5/c1-8-2-3-9(5-13)4-11(8)17-12-10(14)6-15-7-16-12/h2-4,6-7H,14H2,1H3,(H,15,16,17)
InChIKeyXFNPWOHZQXRODV-UHFFFAOYSA-N
XLogP1.98
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile (CID 79917359) is 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1ncncc1N.
What is the InChIKey of 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile?
The InChIKey is XFNPWOHZQXRODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c1-8-2-3-9(5-13)4-11(8)17-12-10(14)6-15-7-16-12/h2-4,6-7H,14H2,1H3,(H,15,16,17).
What are the key properties of 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile?
3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 79917359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).