(2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone

C18H27N3O — CID 126831278

IUPAC(2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone
SMILESCC1CC(C(=O)N2CCCC2c2ncccn2)CC(C)(C)C1
InChIInChI=1S/C18H27N3O/c1-13-10-14(12-18(2,3)11-13)17(22)21-9-4-6-15(21)16-19-7-5-8-20-16/h5,7-8,13-15H,4,6,9-12H2,1-3H3
InChIKeyVFOOAGXMRRWNOF-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.60
Rot. Bonds2

About (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone

(2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone (PubChem CID 126831278) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone
PubChem CID126831278
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone
SMILESCC1CC(C(=O)N2CCCC2c2ncccn2)CC(C)(C)C1
InChIInChI=1S/C18H27N3O/c1-13-10-14(12-18(2,3)11-13)17(22)21-9-4-6-15(21)16-19-7-5-8-20-16/h5,7-8,13-15H,4,6,9-12H2,1-3H3
InChIKeyVFOOAGXMRRWNOF-UHFFFAOYSA-N
XLogP3.60
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone?
The IUPAC name of (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone (CID 126831278) is (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone.
What is the SMILES notation for (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone?
The canonical SMILES for (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone is CC1CC(C(=O)N2CCCC2c2ncccn2)CC(C)(C)C1.
What is the InChIKey of (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone?
The InChIKey is VFOOAGXMRRWNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-13-10-14(12-18(2,3)11-13)17(22)21-9-4-6-15(21)16-19-7-5-8-20-16/h5,7-8,13-15H,4,6,9-12H2,1-3H3.
What are the key properties of (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone?
(2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone has a molecular weight of 301.43 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrimidin-2-ylpyrrolidin-1-yl)-(3,3,5-trimethylcyclohexyl)methanone is sourced from PubChem (CID 126831278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).