[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid

C13H9ClFN3O3 — CID 87589525

IUPAC[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
SMILESO=C(O)Nc1cccc(C(=O)Cc2ccnc(Cl)n2)c1F
InChIInChI=1S/C13H9ClFN3O3/c14-12-16-5-4-7(17-12)6-10(19)8-2-1-3-9(11(8)15)18-13(20)21/h1-5,18H,6H2,(H,20,21)
InChIKeyIHZOJANZICREFL-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.78
Rot. Bonds4

About [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid

[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid (PubChem CID 87589525) has the molecular formula C13H9ClFN3O3 and a molecular weight of 309.68 g/mol. Its IUPAC name is [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
PubChem CID87589525
Molecular FormulaC13H9ClFN3O3
Molecular Weight309.68 g/mol
Exact Mass309.03
IUPAC Name[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
SMILESO=C(O)Nc1cccc(C(=O)Cc2ccnc(Cl)n2)c1F
InChIInChI=1S/C13H9ClFN3O3/c14-12-16-5-4-7(17-12)6-10(19)8-2-1-3-9(11(8)15)18-13(20)21/h1-5,18H,6H2,(H,20,21)
InChIKeyIHZOJANZICREFL-UHFFFAOYSA-N
XLogP2.78
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The IUPAC name of [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid (CID 87589525) is [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid.
What is the SMILES notation for [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The canonical SMILES for [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid is O=C(O)Nc1cccc(C(=O)Cc2ccnc(Cl)n2)c1F.
What is the InChIKey of [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The InChIKey is IHZOJANZICREFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O3/c14-12-16-5-4-7(17-12)6-10(19)8-2-1-3-9(11(8)15)18-13(20)21/h1-5,18H,6H2,(H,20,21).
What are the key properties of [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid has a molecular weight of 309.68 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid is sourced from PubChem (CID 87589525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).