[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

C16H23N3O — CID 95549980

IUPAC[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCCCC[C@@H]1C=CCN1C(=O)c1ccnc(C(C)C)n1
InChIInChI=1S/C16H23N3O/c1-4-5-7-13-8-6-11-19(13)16(20)14-9-10-17-15(18-14)12(2)3/h6,8-10,12-13H,4-5,7,11H2,1-3H3/t13-/m1/s1
InChIKeyXCRPCPSAHXCFQH-CYBMUJFWSA-N
MW273.38 g/mol
LogP3.17
Rot. Bonds5

About [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 95549980) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID95549980
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCCCC[C@@H]1C=CCN1C(=O)c1ccnc(C(C)C)n1
InChIInChI=1S/C16H23N3O/c1-4-5-7-13-8-6-11-19(13)16(20)14-9-10-17-15(18-14)12(2)3/h6,8-10,12-13H,4-5,7,11H2,1-3H3/t13-/m1/s1
InChIKeyXCRPCPSAHXCFQH-CYBMUJFWSA-N
XLogP3.17
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (CID 95549980) is [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is CCCC[C@@H]1C=CCN1C(=O)c1ccnc(C(C)C)n1.
What is the InChIKey of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is XCRPCPSAHXCFQH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-5-7-13-8-6-11-19(13)16(20)14-9-10-17-15(18-14)12(2)3/h6,8-10,12-13H,4-5,7,11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 273.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 95549980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).