N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide

C20H18N4O5 — CID 135956880

IUPACN-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
SMILESCCOc1ccc(-n2c(O)c(/C=N\NC(=O)c3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H18N4O5/c1-2-29-15-10-8-14(9-11-15)24-19(27)16(18(26)22-20(24)28)12-21-23-17(25)13-6-4-3-5-7-13/h3-12,27H,2H2,1H3,(H,23,25)(H,22,26,28)/b21-12-
InChIKeyOALHAVXXKDXIFO-MTJSOVHGSA-N
MW394.39 g/mol
LogP1.39
Rot. Bonds6

About N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide

N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide (PubChem CID 135956880) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
PubChem CID135956880
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC NameN-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
SMILESCCOc1ccc(-n2c(O)c(/C=N\NC(=O)c3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H18N4O5/c1-2-29-15-10-8-14(9-11-15)24-19(27)16(18(26)22-20(24)28)12-21-23-17(25)13-6-4-3-5-7-13/h3-12,27H,2H2,1H3,(H,23,25)(H,22,26,28)/b21-12-
InChIKeyOALHAVXXKDXIFO-MTJSOVHGSA-N
XLogP1.39
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide?
The IUPAC name of N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide (CID 135956880) is N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide is CCOc1ccc(-n2c(O)c(/C=N\NC(=O)c3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide?
The InChIKey is OALHAVXXKDXIFO-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-2-29-15-10-8-14(9-11-15)24-19(27)16(18(26)22-20(24)28)12-21-23-17(25)13-6-4-3-5-7-13/h3-12,27H,2H2,1H3,(H,23,25)(H,22,26,28)/b21-12-.
What are the key properties of N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide?
N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide has a molecular weight of 394.39 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 135956880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).