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

C10H12BrN3O3 — CID 137007693

IUPACmethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H12BrN3O3/c1-17-10(16)6-2-3-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyZNUSMRMAAKZXMM-UHFFFAOYSA-N
MW302.13 g/mol
LogP0.53
Rot. Bonds2

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

methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate (PubChem CID 137007693) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
PubChem CID137007693
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Namemethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H12BrN3O3/c1-17-10(16)6-2-3-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyZNUSMRMAAKZXMM-UHFFFAOYSA-N
XLogP0.53
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate (CID 137007693) is methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is ZNUSMRMAAKZXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-17-10(16)6-2-3-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15).
What are the key properties of methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate?
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 302.13 g/mol, XLogP of 0.53, 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)pyrrolidine-3-carboxylate is sourced from PubChem (CID 137007693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).