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

C11H14ClN3O3 — CID 136989660

IUPACmethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H14ClN3O3/c1-18-11(17)7-2-4-15(5-3-7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyMLFJHCJWGBKEEW-UHFFFAOYSA-N
MW271.70 g/mol
LogP0.81
Rot. Bonds2

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

methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 136989660) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID136989660
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Namemethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H14ClN3O3/c1-18-11(17)7-2-4-15(5-3-7)9-8(12)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H,13,14,16)
InChIKeyMLFJHCJWGBKEEW-UHFFFAOYSA-N
XLogP0.81
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylate
CID 135122683
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 135575725
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136954296
4-(4-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973298
Ethyl 1-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-4-carboxylate
CID 136989655
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 136989696
ethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136993914
ethyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 137007507
Methyl 1-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-4-carboxylate
CID 137007526
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 137007531
methyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
CID 137007614
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007691

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate (CID 136989660) is methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is MLFJHCJWGBKEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-18-11(17)7-2-4-15(5-3-7)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-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate?
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 271.70 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 136989660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).