methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate

C11H14BrN3O3 — CID 136989704

IUPACmethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-18-11(17)7-4-2-3-5-15(7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyYHKNWICBACFERD-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.06
Rot. Bonds2

About methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate

methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate (PubChem CID 136989704) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
PubChem CID136989704
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Namemethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-18-11(17)7-4-2-3-5-15(7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyYHKNWICBACFERD-UHFFFAOYSA-N
XLogP1.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-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

ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 136989684
methyl 1-(5-bromopyrimidin-2-yl)piperidine-2-carboxylate
CID 115538351
5-bromo-4-(2-ethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136970376
5-bromo-4-[2-[(2-methoxyethylamino)methyl]pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 137007917
methyl 1-(3,5-difluoro-2-pyridinyl)piperidine-2-carboxylate
CID 112676429
methyl 1-(3-chloro-2-pyridinyl)piperidine-2-carboxylate
CID 115538344
methyl 1-(3-cyanopyrazin-2-yl)piperidine-2-carboxylate
CID 115534569
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)azepane-2-carboxylic acid
CID 137015830
5-bromo-4-[2-(ethylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136989741
5-bromo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136868272
5-bromo-4-[2-(propylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136989732
methyl 1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidine-2-carboxylate
CID 115538281

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate (CID 136989704) is methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate is COC(=O)C1CCCCN1c1nc[nH]c(=O)c1Br.
What is the InChIKey of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
The InChIKey is YHKNWICBACFERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-18-11(17)7-4-2-3-5-15(7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16).
What are the key properties of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate?
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate has a molecular weight of 316.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate is sourced from PubChem (CID 136989704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).