ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate

C15H21N3O3 — CID 175656212

IUPACethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate
SMILESCCOC(=O)CCc1cc(C2CCCN2C=O)nc(C)n1
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)7-6-12-9-13(17-11(2)16-12)14-5-4-8-18(14)10-19/h9-10,14H,3-8H2,1-2H3
InChIKeyRWDNTHFMOFXNKW-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.57
Rot. Bonds6

About ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate

ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate (PubChem CID 175656212) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate
PubChem CID175656212
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate
SMILESCCOC(=O)CCc1cc(C2CCCN2C=O)nc(C)n1
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)7-6-12-9-13(17-11(2)16-12)14-5-4-8-18(14)10-19/h9-10,14H,3-8H2,1-2H3
InChIKeyRWDNTHFMOFXNKW-UHFFFAOYSA-N
XLogP1.57
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(2S)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]propanamide
CID 95826823
3-[6-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]propanamide
CID 95827338
3-[2-methyl-6-(1-pyrimidin-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]propanoic acid
CID 110256794
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 132764003
3-[6-[(3S)-1-(2-aminoacetyl)piperidin-3-yl]-2-methylpyrimidin-4-yl]-N-methylpropanamide
CID 124943919
ethyl 3-[3-(1-methylpyrrolidin-2-yl)-4-pyridinyl]propanoate
CID 118528700
3-[2-methyl-6-[1-(1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanamide
CID 127244916
ethyl 1-formylpyrrolidine-2-carboxylate
CID 18469486
3-[2-methyl-6-(1-propan-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]-N-(1H-pyrazol-4-yl)propanamide
CID 110258139
ethyl 3-[2-(3-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487203
ethyl 3-(2-cyclohexyl-1,3-thiazol-4-yl)propanoate
CID 103485101
ethyl 3-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487795

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate (CID 175656212) is ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate is CCOC(=O)CCc1cc(C2CCCN2C=O)nc(C)n1.
What is the InChIKey of ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate?
The InChIKey is RWDNTHFMOFXNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-21-15(20)7-6-12-9-13(17-11(2)16-12)14-5-4-8-18(14)10-19/h9-10,14H,3-8H2,1-2H3.
What are the key properties of ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate?
ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate has a molecular weight of 291.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(1-formylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoate is sourced from PubChem (CID 175656212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).