2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid

C12H9FN4O3 — CID 107589277

IUPAC2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cncnc1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H9FN4O3/c13-10-2-1-7(3-9(10)11(18)19)16-12(20)17-8-4-14-6-15-5-8/h1-6H,(H,18,19)(H2,16,17,20)
InChIKeyAIUPNLYKYRNQCA-UHFFFAOYSA-N
MW276.23 g/mol
LogP1.96
Rot. Bonds3

About 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid

2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid (PubChem CID 107589277) has the molecular formula C12H9FN4O3 and a molecular weight of 276.23 g/mol. Its IUPAC name is 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
PubChem CID107589277
Molecular FormulaC12H9FN4O3
Molecular Weight276.23 g/mol
Exact Mass276.07
IUPAC Name2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cncnc1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H9FN4O3/c13-10-2-1-7(3-9(10)11(18)19)16-12(20)17-8-4-14-6-15-5-8/h1-6H,(H,18,19)(H2,16,17,20)
InChIKeyAIUPNLYKYRNQCA-UHFFFAOYSA-N
XLogP1.96
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589243
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
2-fluoro-5-[(3-hydroxypyridine-4-carbonyl)amino]benzoic acid
CID 81445446
5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
2-fluoro-5-(pyridin-3-ylamino)benzoic acid
CID 82537495
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589400
2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid
CID 83020637
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
2-fluoro-5-(prop-2-ynoylamino)benzoic acid
CID 60826074
5-bromo-2-fluoro-N-pyrimidin-5-ylbenzamide
CID 104856789

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid (CID 107589277) is 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid is O=C(Nc1cncnc1)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
The InChIKey is AIUPNLYKYRNQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O3/c13-10-2-1-7(3-9(10)11(18)19)16-12(20)17-8-4-14-6-15-5-8/h1-6H,(H,18,19)(H2,16,17,20).
What are the key properties of 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid?
2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid has a molecular weight of 276.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107589277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).