2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C20H16N4O7 — CID 135434214

IUPAC2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C20H16N4O7/c25-16-15(19(27)28)23-17(24-18(16)26)11-3-1-2-4-12(11)22-20(29)21-8-10-5-6-13-14(7-10)31-9-30-13/h1-7,25H,8-9H2,(H,27,28)(H2,21,22,29)(H,23,24,26)
InChIKeyBMSGRPLNTTWBSQ-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.89
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434214) has the molecular formula C20H16N4O7 and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434214
Molecular FormulaC20H16N4O7
Molecular Weight424.37 g/mol
Exact Mass424.10
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C20H16N4O7/c25-16-15(19(27)28)23-17(24-18(16)26)11-3-1-2-4-12(11)22-20(29)21-8-10-5-6-13-14(7-10)31-9-30-13/h1-7,25H,8-9H2,(H,27,28)(H2,21,22,29)(H,23,24,26)
InChIKeyBMSGRPLNTTWBSQ-UHFFFAOYSA-N
XLogP1.89
TPSA162.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434214) is 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is BMSGRPLNTTWBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O7/c25-16-15(19(27)28)23-17(24-18(16)26)11-3-1-2-4-12(11)22-20(29)21-8-10-5-6-13-14(7-10)31-9-30-13/h1-7,25H,8-9H2,(H,27,28)(H2,21,22,29)(H,23,24,26).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 424.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).