ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride

C13H20ClN3O2 — CID 90101395

IUPACethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(C)nc1C1CCNCC1.Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-3-18-13(17)11-8-15-9(2)16-12(11)10-4-6-14-7-5-10;/h8,10,14H,3-7H2,1-2H3;1H
InChIKeyPPYCBFAJICFCHQ-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.85
Rot. Bonds3

About ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride

ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride (PubChem CID 90101395) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride
PubChem CID90101395
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Nameethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(C)nc1C1CCNCC1.Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-3-18-13(17)11-8-15-9(2)16-12(11)10-4-6-14-7-5-10;/h8,10,14H,3-7H2,1-2H3;1H
InChIKeyPPYCBFAJICFCHQ-UHFFFAOYSA-N
XLogP1.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride (CID 90101395) is ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride is CCOC(=O)c1cnc(C)nc1C1CCNCC1.Cl.
What is the InChIKey of ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride?
The InChIKey is PPYCBFAJICFCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c1-3-18-13(17)11-8-15-9(2)16-12(11)10-4-6-14-7-5-10;/h8,10,14H,3-7H2,1-2H3;1H.
What are the key properties of ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride?
ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-piperidin-4-ylpyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 90101395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).