methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate

C11H14BrN3O3 — CID 137007685

IUPACmethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2nc[nH]c(=O)c2Br)CC1C
InChIInChI=1S/C11H14BrN3O3/c1-6-3-15(4-7(6)11(17)18-2)9-8(12)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyRSFGUQVRGHOERQ-UHFFFAOYSA-N
MW316.16 g/mol
LogP0.78
Rot. Bonds2

About methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 137007685) 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)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
PubChem CID137007685
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Namemethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2nc[nH]c(=O)c2Br)CC1C
InChIInChI=1S/C11H14BrN3O3/c1-6-3-15(4-7(6)11(17)18-2)9-8(12)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyRSFGUQVRGHOERQ-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136957944
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 136989695
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 136989696
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 137007531
methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
CID 137007616
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
CID 137007669
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 137007679
methyl 4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007680
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007686
methyl 1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007687
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007688
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-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate (CID 137007685) is methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(c2nc[nH]c(=O)c2Br)CC1C.
What is the InChIKey of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is RSFGUQVRGHOERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-6-3-15(4-7(6)11(17)18-2)9-8(12)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 316.16 g/mol, XLogP of 0.78, 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)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 137007685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).