N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide

C21H28N4O4 — CID 3723455

IUPACN-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide
SMILESCCCCCCC(=O)NN=C(CC)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O4/c1-4-6-7-8-13-17(26)24-23-15(5-2)18-19(27)22-21(29)25(20(18)28)16-12-10-9-11-14(16)3/h9-12,28H,4-8,13H2,1-3H3,(H,24,26)(H,22,27,29)
InChIKeyFYAISQRHXRQAJJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.74
Rot. Bonds9

About N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide

N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide (PubChem CID 3723455) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide.

Molecular Properties

Compound NameN-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide
PubChem CID3723455
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide
SMILESCCCCCCC(=O)NN=C(CC)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O4/c1-4-6-7-8-13-17(26)24-23-15(5-2)18-19(27)22-21(29)25(20(18)28)16-12-10-9-11-14(16)3/h9-12,28H,4-8,13H2,1-3H3,(H,24,26)(H,22,27,29)
InChIKeyFYAISQRHXRQAJJ-UHFFFAOYSA-N
XLogP2.74
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide?
The IUPAC name of N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide (CID 3723455) is N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide.
What is the SMILES notation for N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide?
The canonical SMILES for N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide is CCCCCCC(=O)NN=C(CC)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide?
The InChIKey is FYAISQRHXRQAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-6-7-8-13-17(26)24-23-15(5-2)18-19(27)22-21(29)25(20(18)28)16-12-10-9-11-14(16)3/h9-12,28H,4-8,13H2,1-3H3,(H,24,26)(H,22,27,29).
What are the key properties of N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide?
N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide has a molecular weight of 400.48 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]heptanamide is sourced from PubChem (CID 3723455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).