3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid

C11H12FN3O2 — CID 59984180

IUPAC3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C11H12FN3O2/c12-8-5-13-11(14-6-8)15-9-3-1-2-7(4-9)10(16)17/h1-4,8H,5-6H2,(H,16,17)(H2,13,14,15)
InChIKeyRQXPDMAATKBJIQ-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.09
Rot. Bonds2

About 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid

3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid (PubChem CID 59984180) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid
PubChem CID59984180
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C11H12FN3O2/c12-8-5-13-11(14-6-8)15-9-3-1-2-7(4-9)10(16)17/h1-4,8H,5-6H2,(H,16,17)(H2,13,14,15)
InChIKeyRQXPDMAATKBJIQ-UHFFFAOYSA-N
XLogP1.09
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
CID 893266
3-(Methylamino)benzoic acid
CID 283841
3-{[(4-Methylphenyl)carbamoyl]amino}benzoic acid
CID 4061431
2-(2-Carboxy-vinyl)-5-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-benzoylamino]-benzoic acid
CID 22098975
3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-YL)-benzoic acid hydrochloride
CID 2850642
3-[(Benzylcarbamothioyl)amino]benzoic acid
CID 855802
2-(2-Carboxy-ethyl)-5-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-benzoylamino]-benzoic acid
CID 21191441
Benzoic acid, m-(1-phenylureido)-
CID 52272
3-((Aminocarbonyl)Amino)Benzoic Acid
CID 295979
1-(3-Carboxyphenyl)-2-thiourea
CID 820575
2-(3-Carboxyanilino)-4,6-dichloro-1,3,5-triazine
CID 625144
3-(Cyanoamino)benzoic acid
CID 506070

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid (CID 59984180) is 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid is O=C(O)c1cccc(NC2=NCC(F)CN2)c1.
What is the InChIKey of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid?
The InChIKey is RQXPDMAATKBJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c12-8-5-13-11(14-6-8)15-9-3-1-2-7(4-9)10(16)17/h1-4,8H,5-6H2,(H,16,17)(H2,13,14,15).
What are the key properties of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid?
3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid has a molecular weight of 237.23 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 59984180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).