methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate

C12H17N3O3 — CID 136989698

IUPACmethyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCCc1nc(N2CCC(C(=O)OC)C2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-3-9-13-10(6-11(16)14-9)15-5-4-8(7-15)12(17)18-2/h6,8H,3-5,7H2,1-2H3,(H,13,14,16)
InChIKeyDKVZQOFOQQJWLW-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.33
Rot. Bonds3

About methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate

methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate (PubChem CID 136989698) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
PubChem CID136989698
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCCc1nc(N2CCC(C(=O)OC)C2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-3-9-13-10(6-11(16)14-9)15-5-4-8(7-15)12(17)18-2/h6,8H,3-5,7H2,1-2H3,(H,13,14,16)
InChIKeyDKVZQOFOQQJWLW-UHFFFAOYSA-N
XLogP0.33
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 ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706906
2-ethyl-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749164
2-ethyl-4-[4-(methylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136977975
2-ethyl-4-(4-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009116
2-ethyl-4-[4-(methylamino)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136958171
2-ethyl-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137008951
2-ethyl-4-(3-propylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 137009914
methyl 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 137007527
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-ethyl-1H-pyrimidin-6-one
CID 136979055
2-ethyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137009557
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 136959263
4-[3-(aminomethyl)azetidin-1-yl]-2-ethyl-1H-pyrimidin-6-one
CID 137008600

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate (CID 136989698) is methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate is CCc1nc(N2CCC(C(=O)OC)C2)cc(=O)[nH]1.
What is the InChIKey of methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is DKVZQOFOQQJWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-9-13-10(6-11(16)14-9)15-5-4-8(7-15)12(17)18-2/h6,8H,3-5,7H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 136989698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).