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

C21H19ClN4O4 — CID 135630625

IUPAC2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide
SMILESCC/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19ClN4O4/c1-3-16(24-25-18(27)14-6-4-5-7-15(14)22)17-19(28)23-21(30)26(20(17)29)13-10-8-12(2)9-11-13/h4-11,29H,3H2,1-2H3,(H,25,27)(H,23,28,30)/b24-16+
InChIKeySMHZVAMZFNHMNI-LFVJCYFKSA-N
MW426.86 g/mol
LogP2.74
Rot. Bonds5

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

2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide (PubChem CID 135630625) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide
PubChem CID135630625
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide
SMILESCC/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19ClN4O4/c1-3-16(24-25-18(27)14-6-4-5-7-15(14)22)17-19(28)23-21(30)26(20(17)29)13-10-8-12(2)9-11-13/h4-11,29H,3H2,1-2H3,(H,25,27)(H,23,28,30)/b24-16+
InChIKeySMHZVAMZFNHMNI-LFVJCYFKSA-N
XLogP2.74
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.74
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-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide (CID 135630625) is 2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide is CC/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide?
The InChIKey is SMHZVAMZFNHMNI-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-3-16(24-25-18(27)14-6-4-5-7-15(14)22)17-19(28)23-21(30)26(20(17)29)13-10-8-12(2)9-11-13/h4-11,29H,3H2,1-2H3,(H,25,27)(H,23,28,30)/b24-16+.
What are the key properties of 2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide?
2-chloro-N-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide has a molecular weight of 426.86 g/mol, XLogP of 2.74, 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-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide is sourced from PubChem (CID 135630625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).