ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate

C15H22ClN3O2 — CID 133387283

IUPACethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2nc(C)nc(Cl)c2CC)C1
InChIInChI=1S/C15H22ClN3O2/c1-5-11-12(16)17-10(3)18-13(11)19-8-7-15(4,9-19)14(20)21-6-2/h5-9H2,1-4H3
InChIKeyHXCQHMNBIBUPET-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.78
Rot. Bonds4

About ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate

ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 133387283) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
PubChem CID133387283
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Nameethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2nc(C)nc(Cl)c2CC)C1
InChIInChI=1S/C15H22ClN3O2/c1-5-11-12(16)17-10(3)18-13(11)19-8-7-15(4,9-19)14(20)21-6-2/h5-9H2,1-4H3
InChIKeyHXCQHMNBIBUPET-UHFFFAOYSA-N
XLogP2.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-1-(3-methylquinolin-2-yl)pyrrolidine-3-carboxylate
CID 133387250
4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-2,2-diethyl-1,4-thiazinane 1-oxide
CID 133479594
methyl 1-(6-chloro-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133362813
2-[1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 133321141
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
ethyl 1-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387241
1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133355041
ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387249
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 167845501
tert-butyl N-[1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 133320736
1-[4-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 133328432
ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387122

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate (CID 133387283) is ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2nc(C)nc(Cl)c2CC)C1.
What is the InChIKey of ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is HXCQHMNBIBUPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-5-11-12(16)17-10(3)18-13(11)19-8-7-15(4,9-19)14(20)21-6-2/h5-9H2,1-4H3.
What are the key properties of ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate?
ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 133387283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).