ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate

C14H20BrN3O2 — CID 66977105

IUPACethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(Cc2ncc(Br)cn2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-3-20-13(19)14(2)4-6-18(7-5-14)10-12-16-8-11(15)9-17-12/h8-9H,3-7,10H2,1-2H3
InChIKeyUTCPYEBJBHYECT-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.40
Rot. Bonds4

About ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate

ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate (PubChem CID 66977105) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
PubChem CID66977105
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nameethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(Cc2ncc(Br)cn2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-3-20-13(19)14(2)4-6-18(7-5-14)10-12-16-8-11(15)9-17-12/h8-9H,3-7,10H2,1-2H3
InChIKeyUTCPYEBJBHYECT-UHFFFAOYSA-N
XLogP2.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
CID 160735499
ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 118534908
ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate
CID 66977197
ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate
CID 88918174
ethyl (7S)-3-bromo-7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate
CID 122623762
ethyl 1-(5-bromo-3-ethyl-2-pyridinyl)-3,4-dimethylpiperidine-4-carboxylate
CID 123914771
methyl 4-propyl-1-(pyrimidin-2-ylmethyl)piperidine-4-carboxylate
CID 171915007
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate
CID 118160811
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
ethyl 3-[(1-benzyl-4-methylpiperidine-4-carbonyl)amino]propanoate
CID 75455716
ethyl 4-hydroxy-1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylate
CID 134109409

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate (CID 66977105) is ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(Cc2ncc(Br)cn2)CC1.
What is the InChIKey of ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is UTCPYEBJBHYECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-3-20-13(19)14(2)4-6-18(7-5-14)10-12-16-8-11(15)9-17-12/h8-9H,3-7,10H2,1-2H3.
What are the key properties of ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 66977105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).