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

C19H14Cl2N4O5 — CID 135434197

IUPAC2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C19H14Cl2N4O5/c20-11-6-5-9(7-12(11)21)8-22-19(30)23-13-4-2-1-3-10(13)16-24-14(18(28)29)15(26)17(27)25-16/h1-7,26H,8H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKeyKTALBYULXHLTGO-UHFFFAOYSA-N
MW449.25 g/mol
LogP3.47
Rot. Bonds5

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

2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434197) has the molecular formula C19H14Cl2N4O5 and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434197
Molecular FormulaC19H14Cl2N4O5
Molecular Weight449.25 g/mol
Exact Mass448.03
IUPAC Name2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C19H14Cl2N4O5/c20-11-6-5-9(7-12(11)21)8-22-19(30)23-13-4-2-1-3-10(13)16-24-14(18(28)29)15(26)17(27)25-16/h1-7,26H,8H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKeyKTALBYULXHLTGO-UHFFFAOYSA-N
XLogP3.47
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434197) is 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccccc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is KTALBYULXHLTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O5/c20-11-6-5-9(7-12(11)21)8-22-19(30)23-13-4-2-1-3-10(13)16-24-14(18(28)29)15(26)17(27)25-16/h1-7,26H,8H2,(H,28,29)(H2,22,23,30)(H,24,25,27).
What are the key properties of 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 449.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).