2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid

C8H8ClN3O2 — CID 84679906

IUPAC2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(N2CCC2)ncc1Cl
InChIInChI=1S/C8H8ClN3O2/c9-5-4-10-8(12-2-1-3-12)11-6(5)7(13)14/h4H,1-3H2,(H,13,14)
InChIKeyPOQSJNGRKMUONL-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.04
Rot. Bonds2

About 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid

2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid (PubChem CID 84679906) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
PubChem CID84679906
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(N2CCC2)ncc1Cl
InChIInChI=1S/C8H8ClN3O2/c9-5-4-10-8(12-2-1-3-12)11-6(5)7(13)14/h4H,1-3H2,(H,13,14)
InChIKeyPOQSJNGRKMUONL-UHFFFAOYSA-N
XLogP1.04
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid?
The IUPAC name of 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid (CID 84679906) is 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid is O=C(O)c1nc(N2CCC2)ncc1Cl.
What is the InChIKey of 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid?
The InChIKey is POQSJNGRKMUONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c9-5-4-10-8(12-2-1-3-12)11-6(5)7(13)14/h4H,1-3H2,(H,13,14).
What are the key properties of 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid?
2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid has a molecular weight of 213.62 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid is sourced from PubChem (CID 84679906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).