2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile

C16H16N4O — CID 80988463

IUPAC2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCNc1nc(C2CC2)nc(Oc2ccccc2C#N)c1C
InChIInChI=1S/C16H16N4O/c1-10-14(18-2)19-15(11-7-8-11)20-16(10)21-13-6-4-3-5-12(13)9-17/h3-6,11H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyGMLHLFOYTZUBGC-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.37
Rot. Bonds4

About 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile

2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 80988463) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID80988463
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCNc1nc(C2CC2)nc(Oc2ccccc2C#N)c1C
InChIInChI=1S/C16H16N4O/c1-10-14(18-2)19-15(11-7-8-11)20-16(10)21-13-6-4-3-5-12(13)9-17/h3-6,11H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyGMLHLFOYTZUBGC-UHFFFAOYSA-N
XLogP3.37
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile (CID 80988463) is 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile is CNc1nc(C2CC2)nc(Oc2ccccc2C#N)c1C.
What is the InChIKey of 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is GMLHLFOYTZUBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-14(18-2)19-15(11-7-8-11)20-16(10)21-13-6-4-3-5-12(13)9-17/h3-6,11H,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile?
2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 80988463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).