2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide

C20H17ClN4O4 — CID 135398908

IUPAC2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide
SMILESCC/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H17ClN4O4/c1-2-15(23-24-17(26)13-10-6-7-11-14(13)21)16-18(27)22-20(29)25(19(16)28)12-8-4-3-5-9-12/h3-11,28H,2H2,1H3,(H,24,26)(H,22,27,29)/b23-15+
InChIKeyFRFBMPLXYMXYNE-HZHRSRAPSA-N
MW412.83 g/mol
LogP2.43
Rot. Bonds5

About 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide

2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide (PubChem CID 135398908) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide
PubChem CID135398908
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide
SMILESCC/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H17ClN4O4/c1-2-15(23-24-17(26)13-10-6-7-11-14(13)21)16-18(27)22-20(29)25(19(16)28)12-8-4-3-5-9-12/h3-11,28H,2H2,1H3,(H,24,26)(H,22,27,29)/b23-15+
InChIKeyFRFBMPLXYMXYNE-HZHRSRAPSA-N
XLogP2.43
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide (CID 135398908) is 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide is CC/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide?
The InChIKey is FRFBMPLXYMXYNE-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-2-15(23-24-17(26)13-10-6-7-11-14(13)21)16-18(27)22-20(29)25(19(16)28)12-8-4-3-5-9-12/h3-11,28H,2H2,1H3,(H,24,26)(H,22,27,29)/b23-15+.
What are the key properties of 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide?
2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide has a molecular weight of 412.83 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide is sourced from PubChem (CID 135398908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).