3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid

C11H11F2N3O3 — CID 59984211

IUPAC3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1
InChIInChI=1S/C11H11F2N3O3/c12-11(13)4-14-10(15-5-11)16-7-1-6(9(18)19)2-8(17)3-7/h1-3,17H,4-5H2,(H,18,19)(H2,14,15,16)
InChIKeyLOUVNGZZKQZIET-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.10
Rot. Bonds2

About 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid

3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid (PubChem CID 59984211) has the molecular formula C11H11F2N3O3 and a molecular weight of 271.22 g/mol. Its IUPAC name is 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid
PubChem CID59984211
Molecular FormulaC11H11F2N3O3
Molecular Weight271.22 g/mol
Exact Mass271.08
IUPAC Name3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1
InChIInChI=1S/C11H11F2N3O3/c12-11(13)4-14-10(15-5-11)16-7-1-6(9(18)19)2-8(17)3-7/h1-3,17H,4-5H2,(H,18,19)(H2,14,15,16)
InChIKeyLOUVNGZZKQZIET-UHFFFAOYSA-N
XLogP1.10
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid?
The IUPAC name of 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid (CID 59984211) is 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid is O=C(O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1.
What is the InChIKey of 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid?
The InChIKey is LOUVNGZZKQZIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O3/c12-11(13)4-14-10(15-5-11)16-7-1-6(9(18)19)2-8(17)3-7/h1-3,17H,4-5H2,(H,18,19)(H2,14,15,16).
What are the key properties of 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid?
3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid has a molecular weight of 271.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 59984211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).