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

C16H26N4O4 — CID 135440854

IUPACN-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
SMILESCCCCCCC(=O)N/N=C/c1c(O)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N4O4/c1-3-5-7-8-9-13(21)19-17-11-12-14(22)18-16(24)20(15(12)23)10-6-4-2/h11,23H,3-10H2,1-2H3,(H,19,21)(H,18,22,24)/b17-11+
InChIKeyRCUPVPHAJFOPCG-GZTJUZNOSA-N
MW338.41 g/mol
LogP1.46
Rot. Bonds10

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

N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide (PubChem CID 135440854) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide.

Molecular Properties

Compound NameN-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
PubChem CID135440854
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC NameN-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
SMILESCCCCCCC(=O)N/N=C/c1c(O)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N4O4/c1-3-5-7-8-9-13(21)19-17-11-12-14(22)18-16(24)20(15(12)23)10-6-4-2/h11,23H,3-10H2,1-2H3,(H,19,21)(H,18,22,24)/b17-11+
InChIKeyRCUPVPHAJFOPCG-GZTJUZNOSA-N
XLogP1.46
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.46
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-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135717455
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
8-[(2E)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135429766
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide?
The IUPAC name of N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide (CID 135440854) is N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide.
What is the SMILES notation for N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide?
The canonical SMILES for N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide is CCCCCCC(=O)N/N=C/c1c(O)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide?
The InChIKey is RCUPVPHAJFOPCG-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-3-5-7-8-9-13(21)19-17-11-12-14(22)18-16(24)20(15(12)23)10-6-4-2/h11,23H,3-10H2,1-2H3,(H,19,21)(H,18,22,24)/b17-11+.
What are the key properties of N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide?
N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide has a molecular weight of 338.41 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide is sourced from PubChem (CID 135440854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).