ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride

C13H20ClN3O3 — CID 137005186

IUPACethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C2CCNCC2)nc(C)[nH]c1=O.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-3-19-13(18)10-11(9-4-6-14-7-5-9)15-8(2)16-12(10)17;/h9,14H,3-7H2,1-2H3,(H,15,16,17);1H
InChIKeyFDGOONGKYIPQQP-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.14
Rot. Bonds3

About ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride

ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride (PubChem CID 137005186) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride
PubChem CID137005186
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Nameethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C2CCNCC2)nc(C)[nH]c1=O.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-3-19-13(18)10-11(9-4-6-14-7-5-9)15-8(2)16-12(10)17;/h9,14H,3-7H2,1-2H3,(H,15,16,17);1H
InChIKeyFDGOONGKYIPQQP-UHFFFAOYSA-N
XLogP1.14
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride (CID 137005186) is ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride is CCOC(=O)c1c(C2CCNCC2)nc(C)[nH]c1=O.Cl.
What is the InChIKey of ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride?
The InChIKey is FDGOONGKYIPQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-3-19-13(18)10-11(9-4-6-14-7-5-9)15-8(2)16-12(10)17;/h9,14H,3-7H2,1-2H3,(H,15,16,17);1H.
What are the key properties of ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride?
ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-oxo-4-piperidin-4-yl-1H-pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 137005186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).