2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C19H18N4O6 — CID 73052861

IUPAC2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ncccn3)cc2)C1=O
InChIInChI=1S/C19H18N4O6/c24-14-6-9-23(18(28)16(14)17(27)22-10-15(25)26)11-12-2-4-13(5-3-12)29-19-20-7-1-8-21-19/h1-5,7-8,24H,6,9-11H2,(H,22,27)(H,25,26)
InChIKeyBHVAZQMYAKMWCW-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.01
Rot. Bonds7

About 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73052861) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID73052861
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ncccn3)cc2)C1=O
InChIInChI=1S/C19H18N4O6/c24-14-6-9-23(18(28)16(14)17(27)22-10-15(25)26)11-12-2-4-13(5-3-12)29-19-20-7-1-8-21-19/h1-5,7-8,24H,6,9-11H2,(H,22,27)(H,25,26)
InChIKeyBHVAZQMYAKMWCW-UHFFFAOYSA-N
XLogP1.01
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73052861) is 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ncccn3)cc2)C1=O.
What is the InChIKey of 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is BHVAZQMYAKMWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c24-14-6-9-23(18(28)16(14)17(27)22-10-15(25)26)11-12-2-4-13(5-3-12)29-19-20-7-1-8-21-19/h1-5,7-8,24H,6,9-11H2,(H,22,27)(H,25,26).
What are the key properties of 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 398.38 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73052861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).