5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile

C16H18N4O2 — CID 136235506

IUPAC5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile
SMILESCC(C)C(C)OC1=C(C=C(C=C1)C2=CC(=O)NC(=N2)N)C#N
InChIInChI=1S/C16H18N4O2/c1-9(2)10(3)22-14-5-4-11(6-12(14)8-17)13-7-15(21)20-16(18)19-13/h4-7,9-10H,1-3H3,(H3,18,19,20,21)
InChIKeyVHISTUKYGXOSPD-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.80
Rot. Bonds4

About 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile

5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile (PubChem CID 136235506) has the molecular formula C16H18N4O2 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile
PubChem CID136235506
Molecular FormulaC16H18N4O2
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile
SMILESCC(C)C(C)OC1=C(C=C(C=C1)C2=CC(=O)NC(=N2)N)C#N
InChIInChI=1S/C16H18N4O2/c1-9(2)10(3)22-14-5-4-11(6-12(14)8-17)13-7-15(21)20-16(18)19-13/h4-7,9-10H,1-3H3,(H3,18,19,20,21)
InChIKeyVHISTUKYGXOSPD-UHFFFAOYSA-N
XLogP1.80
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity544

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile?
The IUPAC name of 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile (CID 136235506) is 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile.
What is the SMILES notation for 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile?
The canonical SMILES for 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile is CC(C)C(C)OC1=C(C=C(C=C1)C2=CC(=O)NC(=N2)N)C#N.
What is the InChIKey of 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile?
The InChIKey is VHISTUKYGXOSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9(2)10(3)22-14-5-4-11(6-12(14)8-17)13-7-15(21)20-16(18)19-13/h4-7,9-10H,1-3H3,(H3,18,19,20,21).
What are the key properties of 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile?
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile has a molecular weight of 298.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile is sourced from PubChem (CID 136235506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).