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

C13H8BrClFN3O3 — CID 87588655

IUPAC[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
SMILESO=C(O)Nc1cccc(C(=O)C(Br)c2ccnc(Cl)n2)c1F
InChIInChI=1S/C13H8BrClFN3O3/c14-9(7-4-5-17-12(15)18-7)11(20)6-2-1-3-8(10(6)16)19-13(21)22/h1-5,9,19H,(H,21,22)
InChIKeyNPYTYDBAJPJBJQ-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.68
Rot. Bonds4

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

[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid (PubChem CID 87588655) has the molecular formula C13H8BrClFN3O3 and a molecular weight of 388.58 g/mol. Its IUPAC name is [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
PubChem CID87588655
Molecular FormulaC13H8BrClFN3O3
Molecular Weight388.58 g/mol
Exact Mass386.94
IUPAC Name[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
SMILESO=C(O)Nc1cccc(C(=O)C(Br)c2ccnc(Cl)n2)c1F
InChIInChI=1S/C13H8BrClFN3O3/c14-9(7-4-5-17-12(15)18-7)11(20)6-2-1-3-8(10(6)16)19-13(21)22/h1-5,9,19H,(H,21,22)
InChIKeyNPYTYDBAJPJBJQ-UHFFFAOYSA-N
XLogP3.68
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87589525
N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide
CID 124565725
2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone
CID 164588869
2-amino-2-(2-chloropyrimidin-4-yl)acetic acid
CID 134264029
(3-chloro-2-fluoro-4-pyridinyl)carbamic acid
CID 170308277
(2,4-dichloropyrimidin-5-yl)carbamic acid
CID 118393438
(2-fluoro-3-methoxyphenyl)carbamic acid
CID 66876605
[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87576088
1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
CID 167646646
N-(2-chloro-3-pyridinyl)-2-fluoro-3-methylbenzamide
CID 80718513
(1R)-1-(2-chloropyrimidin-4-yl)ethanol
CID 124566529
N-[3-[2-amino-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
CID 169078522

Frequently Asked Questions

What is the IUPAC name of [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The IUPAC name of [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid (CID 87588655) is [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid.
What is the SMILES notation for [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The canonical SMILES for [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid is O=C(O)Nc1cccc(C(=O)C(Br)c2ccnc(Cl)n2)c1F.
What is the InChIKey of [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The InChIKey is NPYTYDBAJPJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN3O3/c14-9(7-4-5-17-12(15)18-7)11(20)6-2-1-3-8(10(6)16)19-13(21)22/h1-5,9,19H,(H,21,22).
What are the key properties of [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid has a molecular weight of 388.58 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid is sourced from PubChem (CID 87588655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).