[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid

C8H9ClN4O2 — CID 151158754

IUPAC[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid
SMILESO=C(O)NC1CN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C8H9ClN4O2/c9-7-10-2-1-6(12-7)13-3-5(4-13)11-8(14)15/h1-2,5,11H,3-4H2,(H,14,15)
InChIKeyMZURREAZVNIVFK-UHFFFAOYSA-N
MW228.64 g/mol
LogP0.59
Rot. Bonds2

About [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid

[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid (PubChem CID 151158754) has the molecular formula C8H9ClN4O2 and a molecular weight of 228.64 g/mol. Its IUPAC name is [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid
PubChem CID151158754
Molecular FormulaC8H9ClN4O2
Molecular Weight228.64 g/mol
Exact Mass228.04
IUPAC Name[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid
SMILESO=C(O)NC1CN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C8H9ClN4O2/c9-7-10-2-1-6(12-7)13-3-5(4-13)11-8(14)15/h1-2,5,11H,3-4H2,(H,14,15)
InChIKeyMZURREAZVNIVFK-UHFFFAOYSA-N
XLogP0.59
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid?
The IUPAC name of [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid (CID 151158754) is [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid?
The canonical SMILES for [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid is O=C(O)NC1CN(c2ccnc(Cl)n2)C1.
What is the InChIKey of [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid?
The InChIKey is MZURREAZVNIVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2/c9-7-10-2-1-6(12-7)13-3-5(4-13)11-8(14)15/h1-2,5,11H,3-4H2,(H,14,15).
What are the key properties of [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid?
[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid has a molecular weight of 228.64 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid is sourced from PubChem (CID 151158754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).