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

C13H18N4O4 — CID 135427150

IUPACN-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
SMILESC=CCn1c(O)c(/C=N/NC(=O)CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N4O4/c1-3-5-6-10(18)16-14-8-9-11(19)15-13(21)17(7-4-2)12(9)20/h4,8,20H,2-3,5-7H2,1H3,(H,16,18)(H,15,19,21)/b14-8+
InChIKeyJLODRHDKRSRYOC-RIYZIHGNSA-N
MW294.31 g/mol
LogP0.07
Rot. Bonds7

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

N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide (PubChem CID 135427150) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide.

Molecular Properties

Compound NameN-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
PubChem CID135427150
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
SMILESC=CCn1c(O)c(/C=N/NC(=O)CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N4O4/c1-3-5-6-10(18)16-14-8-9-11(19)15-13(21)17(7-4-2)12(9)20/h4,8,20H,2-3,5-7H2,1H3,(H,16,18)(H,15,19,21)/b14-8+
InChIKeyJLODRHDKRSRYOC-RIYZIHGNSA-N
XLogP0.07
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.07
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

N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135717455
N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135440854
N-[(E)-(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]pentanamide
CID 135498901
N-[(Z)-[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135650695
N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135440877
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985
N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
CID 135493390
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide?
The IUPAC name of N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide (CID 135427150) is N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide.
What is the SMILES notation for N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide?
The canonical SMILES for N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide is C=CCn1c(O)c(/C=N/NC(=O)CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide?
The InChIKey is JLODRHDKRSRYOC-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-3-5-6-10(18)16-14-8-9-11(19)15-13(21)17(7-4-2)12(9)20/h4,8,20H,2-3,5-7H2,1H3,(H,16,18)(H,15,19,21)/b14-8+.
What are the key properties of N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide?
N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide has a molecular weight of 294.31 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide is sourced from PubChem (CID 135427150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).