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

C13H15FN4O4 — CID 21306707

IUPAC2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C13H15FN4O4/c14-8-4-16-13(17-5-8)18-9-1-7(2-10(19)3-9)12(22)15-6-11(20)21/h1-3,8,19H,4-6H2,(H,15,22)(H,20,21)(H2,16,17,18)
InChIKeyUWLNKZKWZBWNED-UHFFFAOYSA-N
MW310.29 g/mol
LogP-0.08
Rot. Bonds4

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

2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid (PubChem CID 21306707) has the molecular formula C13H15FN4O4 and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid
PubChem CID21306707
Molecular FormulaC13H15FN4O4
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC Name2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C13H15FN4O4/c14-8-4-16-13(17-5-8)18-9-1-7(2-10(19)3-9)12(22)15-6-11(20)21/h1-3,8,19H,4-6H2,(H,15,22)(H,20,21)(H2,16,17,18)
InChIKeyUWLNKZKWZBWNED-UHFFFAOYSA-N
XLogP-0.08
TPSA123.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid (CID 21306707) is 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1.
What is the InChIKey of 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid?
The InChIKey is UWLNKZKWZBWNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O4/c14-8-4-16-13(17-5-8)18-9-1-7(2-10(19)3-9)12(22)15-6-11(20)21/h1-3,8,19H,4-6H2,(H,15,22)(H,20,21)(H2,16,17,18).
What are the key properties of 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid?
2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid has a molecular weight of 310.29 g/mol, XLogP of -0.08, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetic acid is sourced from PubChem (CID 21306707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).