N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide

C16H16N4O4 — CID 135398902

IUPACN-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide
SMILESC=CCn1c(O)c(/C(C)=N/NC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16N4O4/c1-3-9-20-15(23)12(14(22)17-16(20)24)10(2)18-19-13(21)11-7-5-4-6-8-11/h3-8,23H,1,9H2,2H3,(H,19,21)(H,17,22,24)/b18-10+
InChIKeySIOXBRYYJDBKOV-VCHYOVAHSA-N
MW328.33 g/mol
LogP0.58
Rot. Bonds5

About N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide

N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide (PubChem CID 135398902) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide
PubChem CID135398902
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC NameN-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide
SMILESC=CCn1c(O)c(/C(C)=N/NC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H16N4O4/c1-3-9-20-15(23)12(14(22)17-16(20)24)10(2)18-19-13(21)11-7-5-4-6-8-11/h3-8,23H,1,9H2,2H3,(H,19,21)(H,17,22,24)/b18-10+
InChIKeySIOXBRYYJDBKOV-VCHYOVAHSA-N
XLogP0.58
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide
CID 135535940
N-[(Z)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)propylideneamino]pyridine-4-carboxamide
CID 135795770
6-hydroxy-5-[C-methyl-N-(naphthalen-1-ylamino)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
CID 1400188
6-hydroxy-5-[(E)-C-methyl-N-(naphthalen-1-ylamino)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
CID 135535942
N-[(E)-1-phenylethylideneamino]-4-prop-2-enoxybenzamide
CID 6232405
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588
N-[(Z)-1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)ethylideneamino]-4-methylbenzamide
CID 135912944
1-benzyl-6-hydroxy-2,4-dioxo-N-(2-oxopropyl)pyrimidine-5-carboxamide
CID 122606857
N-[(E)-1-(furan-2-yl)ethylideneamino]benzamide
CID 5396908
N-[1-(4-ethylphenyl)ethylideneamino]benzamide
CID 5085468
N-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]pentanamide
CID 3540557

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide?
The IUPAC name of N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide (CID 135398902) is N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide.
What is the SMILES notation for N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide?
The canonical SMILES for N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide is C=CCn1c(O)c(/C(C)=N/NC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide?
The InChIKey is SIOXBRYYJDBKOV-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-3-9-20-15(23)12(14(22)17-16(20)24)10(2)18-19-13(21)11-7-5-4-6-8-11/h3-8,23H,1,9H2,2H3,(H,19,21)(H,17,22,24)/b18-10+.
What are the key properties of N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide?
N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide has a molecular weight of 328.33 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)ethylideneamino]benzamide is sourced from PubChem (CID 135398902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).