ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate

C16H22N4O2 — CID 98272962

IUPACethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC[C@@H](N3CC=CC3)C2)nc1C
InChIInChI=1S/C16H22N4O2/c1-3-22-15(21)14-10-17-16(18-12(14)2)20-9-6-13(11-20)19-7-4-5-8-19/h4-5,10,13H,3,6-9,11H2,1-2H3/t13-/m1/s1
InChIKeyDRGBGTRQYHESNX-CYBMUJFWSA-N
MW302.38 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate

ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate (PubChem CID 98272962) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate
PubChem CID98272962
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nameethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC[C@@H](N3CC=CC3)C2)nc1C
InChIInChI=1S/C16H22N4O2/c1-3-22-15(21)14-10-17-16(18-12(14)2)20-9-6-13(11-20)19-7-4-5-8-19/h4-5,10,13H,3,6-9,11H2,1-2H3/t13-/m1/s1
InChIKeyDRGBGTRQYHESNX-CYBMUJFWSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
ethyl 2-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-4-methylpyrimidine-5-carboxylate
CID 83180970
2-[1-(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]acetic acid
CID 83180688
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
4-methyl-2-(3-methylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83181005
ethyl 4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457825
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate
CID 102972436
ethyl 2-[4-(diethylcarbamoyl)piperidin-1-yl]-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517812
ethyl 2-(4-acetyl-5-methylpyrazol-1-yl)-4-methylpyrimidine-5-carboxylate
CID 39355013
5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate (CID 98272962) is ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CC[C@@H](N3CC=CC3)C2)nc1C.
What is the InChIKey of ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate?
The InChIKey is DRGBGTRQYHESNX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-22-15(21)14-10-17-16(18-12(14)2)20-9-6-13(11-20)19-7-4-5-8-19/h4-5,10,13H,3,6-9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 98272962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).