(2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile

C15H19N3O — CID 95236144

IUPAC(2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile
SMILESCc1cc([C@H](C#N)C(=O)C[C@@H](C)C2CC2)nc(C)n1
InChIInChI=1S/C15H19N3O/c1-9(12-4-5-12)6-15(19)13(8-16)14-7-10(2)17-11(3)18-14/h7,9,12-13H,4-6H2,1-3H3/t9-,13+/m1/s1
InChIKeyCEGHOXJNTBRIQM-RNCFNFMXSA-N
MW257.34 g/mol
LogP2.71
Rot. Bonds5

About (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile

(2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile (PubChem CID 95236144) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile.

Molecular Properties

Compound Name(2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile
PubChem CID95236144
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile
SMILESCc1cc([C@H](C#N)C(=O)C[C@@H](C)C2CC2)nc(C)n1
InChIInChI=1S/C15H19N3O/c1-9(12-4-5-12)6-15(19)13(8-16)14-7-10(2)17-11(3)18-14/h7,9,12-13H,4-6H2,1-3H3/t9-,13+/m1/s1
InChIKeyCEGHOXJNTBRIQM-RNCFNFMXSA-N
XLogP2.71
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile?
The IUPAC name of (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile (CID 95236144) is (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile.
What is the SMILES notation for (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile?
The canonical SMILES for (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile is Cc1cc([C@H](C#N)C(=O)C[C@@H](C)C2CC2)nc(C)n1.
What is the InChIKey of (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile?
The InChIKey is CEGHOXJNTBRIQM-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H19N3O/c1-9(12-4-5-12)6-15(19)13(8-16)14-7-10(2)17-11(3)18-14/h7,9,12-13H,4-6H2,1-3H3/t9-,13+/m1/s1.
What are the key properties of (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile?
(2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile has a molecular weight of 257.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-cyclopropyl-2-(2,6-dimethylpyrimidin-4-yl)-3-oxohexanenitrile is sourced from PubChem (CID 95236144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).