ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate

C12H17N3O3 — CID 136989683

IUPACethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)9-5-4-6-15(9)10-7-11(16)14-8(2)13-10/h7,9H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyYRKCMGCFZQQHES-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.61
Rot. Bonds3

About ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate

ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 136989683) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID136989683
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)9-5-4-6-15(9)10-7-11(16)14-8(2)13-10/h7,9H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyYRKCMGCFZQQHES-UHFFFAOYSA-N
XLogP0.61
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 136989683) is ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1cc(=O)[nH]c(C)n1.
What is the InChIKey of ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is YRKCMGCFZQQHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-18-12(17)9-5-4-6-15(9)10-7-11(16)14-8(2)13-10/h7,9H,3-6H2,1-2H3,(H,13,14,16).
What are the key properties of ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 136989683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).