[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid

C13H9ClFN3O3 — CID 87576088

IUPAC[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
SMILESO=C(O)Nc1cc(C(=O)Cc2ccnc(Cl)n2)ccc1F
InChIInChI=1S/C13H9ClFN3O3/c14-12-16-4-3-8(17-12)6-11(19)7-1-2-9(15)10(5-7)18-13(20)21/h1-5,18H,6H2,(H,20,21)
InChIKeyMWYOPFGNUPZRRZ-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.78
Rot. Bonds4

About [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid

[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid (PubChem CID 87576088) has the molecular formula C13H9ClFN3O3 and a molecular weight of 309.68 g/mol. Its IUPAC name is [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
PubChem CID87576088
Molecular FormulaC13H9ClFN3O3
Molecular Weight309.68 g/mol
Exact Mass309.03
IUPAC Name[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
SMILESO=C(O)Nc1cc(C(=O)Cc2ccnc(Cl)n2)ccc1F
InChIInChI=1S/C13H9ClFN3O3/c14-12-16-4-3-8(17-12)6-11(19)7-1-2-9(15)10(5-7)18-13(20)21/h1-5,18H,6H2,(H,20,21)
InChIKeyMWYOPFGNUPZRRZ-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

Analyze [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone
CID 163769693
[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87589525
1-(4-chloro-3-methylphenyl)-2-(2-chloropyrimidin-4-yl)ethanone
CID 58377221
N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]phenyl]-2,6-bis(fluoromethyl)benzamide
CID 123263006
1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone
CID 89199121
2-(aminomethyl)-N-(5-chloro-2-fluorophenyl)pyridine-4-carboxamide
CID 114325635
(3-chloro-2-fluoro-4-pyridinyl)carbamic acid
CID 170308277
4-chloro-N-(5-chloro-2-fluorophenyl)pyridine-2-carboxamide
CID 43385379
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid
CID 60748759
4-fluoro-3-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638170
4-(chloromethyl)-N-(2-fluoro-5-methylphenyl)benzamide
CID 43333534

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The IUPAC name of [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid (CID 87576088) is [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid.
What is the SMILES notation for [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The canonical SMILES for [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid is O=C(O)Nc1cc(C(=O)Cc2ccnc(Cl)n2)ccc1F.
What is the InChIKey of [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
The InChIKey is MWYOPFGNUPZRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O3/c14-12-16-4-3-8(17-12)6-11(19)7-1-2-9(15)10(5-7)18-13(20)21/h1-5,18H,6H2,(H,20,21).
What are the key properties of [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid?
[5-[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 [5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid is sourced from PubChem (CID 87576088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).