2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid

C21H17N3O7 — CID 169407396

IUPAC2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c1C(=O)O
InChIInChI=1S/C21H17N3O7/c22-17-15(19(26)27)14(16(20(28)29)18(25)24-17)12-6-8-13(9-7-12)23-21(30)31-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,23,30)(H,26,27)(H,28,29)(H3,22,24,25)
InChIKeyODQGOWWFKVUNTM-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.77
Rot. Bonds6

About 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid

2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407396) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407396
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c1C(=O)O
InChIInChI=1S/C21H17N3O7/c22-17-15(19(26)27)14(16(20(28)29)18(25)24-17)12-6-8-13(9-7-12)23-21(30)31-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,23,30)(H,26,27)(H,28,29)(H3,22,24,25)
InChIKeyODQGOWWFKVUNTM-UHFFFAOYSA-N
XLogP2.77
TPSA171.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid (CID 169407396) is 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c1C(=O)O.
What is the InChIKey of 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is ODQGOWWFKVUNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7/c22-17-15(19(26)27)14(16(20(28)29)18(25)24-17)12-6-8-13(9-7-12)23-21(30)31-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,23,30)(H,26,27)(H,28,29)(H3,22,24,25).
What are the key properties of 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 423.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).