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

C11H12FN3O3 — CID 22392755

IUPAC3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C11H12FN3O3/c12-7-4-13-11(14-5-7)15-8-1-6(10(17)18)2-9(16)3-8/h1-3,7,16H,4-5H2,(H,17,18)(H2,13,14,15)
InChIKeyVRPDTGVBIYBXPN-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.80
Rot. Bonds2

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

3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid (PubChem CID 22392755) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid
PubChem CID22392755
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C11H12FN3O3/c12-7-4-13-11(14-5-7)15-8-1-6(10(17)18)2-9(16)3-8/h1-3,7,16H,4-5H2,(H,17,18)(H2,13,14,15)
InChIKeyVRPDTGVBIYBXPN-UHFFFAOYSA-N
XLogP0.80
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(3,5-dimethylphenyl)-3-(2-(3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-hydroxybenzamido)acetamido)propanoic acid
CID 44429165
(3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 10136311
3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxy-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]benzamide
CID 10271879
2-[[3-[(5-Fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid
CID 21306707
5,5,5-Trifluoro-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]pentanoic acid
CID 59897798
4-(4-Fluorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
CID 59897806
3-[(5-Fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid
CID 59984180
3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid
CID 59984211
Cyclobutyl-[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxyphenyl]methanone
CID 67554778
3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzaldehyde
CID 88280949
3-Hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 141519106
methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate
CID 142132110

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid?
The IUPAC name of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid (CID 22392755) is 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid is O=C(O)c1cc(O)cc(NC2=NCC(F)CN2)c1.
What is the InChIKey of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid?
The InChIKey is VRPDTGVBIYBXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3/c12-7-4-13-11(14-5-7)15-8-1-6(10(17)18)2-9(16)3-8/h1-3,7,16H,4-5H2,(H,17,18)(H2,13,14,15).
What are the key properties of 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid?
3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid has a molecular weight of 253.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 22392755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).