5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile

C15H16N4O — CID 71520801

IUPAC5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1ccc(-c2ccnc(N)n2)cc1C#N
InChIInChI=1S/C15H16N4O/c1-10(2)9-20-14-4-3-11(7-12(14)8-16)13-5-6-18-15(17)19-13/h3-7,10H,9H2,1-2H3,(H2,17,18,19)
InChIKeyMGIOOQAVKZMIGX-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.63
Rot. Bonds4

About 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile

5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile (PubChem CID 71520801) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
PubChem CID71520801
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1ccc(-c2ccnc(N)n2)cc1C#N
InChIInChI=1S/C15H16N4O/c1-10(2)9-20-14-4-3-11(7-12(14)8-16)13-5-6-18-15(17)19-13/h3-7,10H,9H2,1-2H3,(H2,17,18,19)
InChIKeyMGIOOQAVKZMIGX-UHFFFAOYSA-N
XLogP2.63
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile (CID 71520801) is 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile is CC(C)COc1ccc(-c2ccnc(N)n2)cc1C#N.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile?
The InChIKey is MGIOOQAVKZMIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-10(2)9-20-14-4-3-11(7-12(14)8-16)13-5-6-18-15(17)19-13/h3-7,10H,9H2,1-2H3,(H2,17,18,19).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile?
5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 71520801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).