methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate

C9H11N3O3 — CID 165494609

IUPACmethyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c(N2CCC2)n1
InChIInChI=1S/C9H11N3O3/c1-15-8(14)6-5-7(13)11-9(10-6)12-3-2-4-12/h5H,2-4H2,1H3,(H,10,11,13)
InChIKeyQIZVXXIMGICHKD-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.23
Rot. Bonds2

About methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 165494609) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID165494609
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Namemethyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c(N2CCC2)n1
InChIInChI=1S/C9H11N3O3/c1-15-8(14)6-5-7(13)11-9(10-6)12-3-2-4-12/h5H,2-4H2,1H3,(H,10,11,13)
InChIKeyQIZVXXIMGICHKD-UHFFFAOYSA-N
XLogP-0.23
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate (CID 165494609) is methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1cc(=O)[nH]c(N2CCC2)n1.
What is the InChIKey of methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is QIZVXXIMGICHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-15-8(14)6-5-7(13)11-9(10-6)12-3-2-4-12/h5H,2-4H2,1H3,(H,10,11,13).
What are the key properties of methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 209.20 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 165494609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).