ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate

C21H28N4O3 — CID 137262881

IUPACethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C(C)C)CCN(c2ccc(-c3nc(C)c(C)c(=O)[nH]3)cn2)C1
InChIInChI=1S/C21H28N4O3/c1-6-28-20(27)21(13(2)3)9-10-25(12-21)17-8-7-16(11-22-17)18-23-15(5)14(4)19(26)24-18/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,23,24,26)
InChIKeySBWNSKNHUSYKOA-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.86
Rot. Bonds5

About ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate

ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 137262881) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID137262881
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nameethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C(C)C)CCN(c2ccc(-c3nc(C)c(C)c(=O)[nH]3)cn2)C1
InChIInChI=1S/C21H28N4O3/c1-6-28-20(27)21(13(2)3)9-10-25(12-21)17-8-7-16(11-22-17)18-23-15(5)14(4)19(26)24-18/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,23,24,26)
InChIKeySBWNSKNHUSYKOA-UHFFFAOYSA-N
XLogP2.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate 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 ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate (CID 137262881) is ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)C1(C(C)C)CCN(c2ccc(-c3nc(C)c(C)c(=O)[nH]3)cn2)C1.
What is the InChIKey of ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is SBWNSKNHUSYKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-6-28-20(27)21(13(2)3)9-10-25(12-21)17-8-7-16(11-22-17)18-23-15(5)14(4)19(26)24-18/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,23,24,26).
What are the key properties of ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate?
ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-3-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 137262881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).