N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide

C18H30N4O4 — CID 135717455

IUPACN-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
SMILESCCCCCCC(=O)N/N=C/c1c(O)n(CCCCCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N4O4/c1-3-5-7-9-11-15(23)21-19-13-14-16(24)20-18(26)22(17(14)25)12-10-8-6-4-2/h13,25H,3-12H2,1-2H3,(H,21,23)(H,20,24,26)/b19-13+
InChIKeyYMXAFUHMIPNCLK-CPNJWEJPSA-N
MW366.46 g/mol
LogP2.24
Rot. Bonds12

About N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide

N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide (PubChem CID 135717455) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide.

Molecular Properties

Compound NameN-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
PubChem CID135717455
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC NameN-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
SMILESCCCCCCC(=O)N/N=C/c1c(O)n(CCCCCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N4O4/c1-3-5-7-9-11-15(23)21-19-13-14-16(24)20-18(26)22(17(14)25)12-10-8-6-4-2/h13,25H,3-12H2,1-2H3,(H,21,23)(H,20,24,26)/b19-13+
InChIKeyYMXAFUHMIPNCLK-CPNJWEJPSA-N
XLogP2.24
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135440854
N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
CID 135427150
N-[(E)-(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]pentanamide
CID 135498901
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985
N-[(Z)-[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135650695
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135440877
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide?
The IUPAC name of N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide (CID 135717455) is N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide.
What is the SMILES notation for N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide?
The canonical SMILES for N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide is CCCCCCC(=O)N/N=C/c1c(O)n(CCCCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide?
The InChIKey is YMXAFUHMIPNCLK-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-3-5-7-9-11-15(23)21-19-13-14-16(24)20-18(26)22(17(14)25)12-10-8-6-4-2/h13,25H,3-12H2,1-2H3,(H,21,23)(H,20,24,26)/b19-13+.
What are the key properties of N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide?
N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide has a molecular weight of 366.46 g/mol, XLogP of 2.24, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide is sourced from PubChem (CID 135717455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).