[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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Related Compounds

[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87576088
[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87588655
2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 159139712
2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid
CID 158709449
2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone
CID 163769693
(2-chloropyrimidin-4-yl)methylcarbamic acid
CID 118959185
N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]phenyl]-2,6-bis(fluoromethyl)benzamide
CID 123263006
1-(2,3-difluorophenyl)-2-(5-methyl-2-pyridinyl)ethanone
CID 66448501
1-(4-chloro-3-methylphenyl)-2-(2-chloropyrimidin-4-yl)ethanone
CID 58377221
1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone
CID 89199121
(3-chloro-2-fluoro-4-pyridinyl)carbamic acid
CID 170308277
N-(2-chloropyrimidin-4-yl)-2-ethylbenzamide
CID 116798386

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).