2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C21H18N4O5 — CID 135434250

IUPAC2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC1CCc2ccccc21
InChIInChI=1S/C21H18N4O5/c26-17-16(20(28)29)24-18(25-19(17)27)13-7-3-4-8-14(13)22-21(30)23-15-10-9-11-5-1-2-6-12(11)15/h1-8,15,26H,9-10H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKeyDNEMKATWQGHJML-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.65
Rot. Bonds4

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

2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434250) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434250
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC1CCc2ccccc21
InChIInChI=1S/C21H18N4O5/c26-17-16(20(28)29)24-18(25-19(17)27)13-7-3-4-8-14(13)22-21(30)23-15-10-9-11-5-1-2-6-12(11)15/h1-8,15,26H,9-10H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKeyDNEMKATWQGHJML-UHFFFAOYSA-N
XLogP2.65
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434250) is 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC1CCc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is DNEMKATWQGHJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c26-17-16(20(28)29)24-18(25-19(17)27)13-7-3-4-8-14(13)22-21(30)23-15-10-9-11-5-1-2-6-12(11)15/h1-8,15,26H,9-10H2,(H,28,29)(H2,22,23,30)(H,24,25,27).
What are the key properties of 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).