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

C18H21BrN4O4 — CID 135481364

IUPACN-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
SMILESCCCCCCC(=O)N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21BrN4O4/c1-2-3-4-5-6-15(24)22-20-11-14-16(25)21-18(27)23(17(14)26)13-9-7-12(19)8-10-13/h7-11,26H,2-6H2,1H3,(H,22,24)(H,21,25,27)/b20-11+
InChIKeyYYNFVNIPPLSCFU-RGVLZGJSSA-N
MW437.29 g/mol
LogP2.41
Rot. Bonds8

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

N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide (PubChem CID 135481364) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
PubChem CID135481364
Molecular FormulaC18H21BrN4O4
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC NameN-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
SMILESCCCCCCC(=O)N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21BrN4O4/c1-2-3-4-5-6-15(24)22-20-11-14-16(25)21-18(27)23(17(14)26)13-9-7-12(19)8-10-13/h7-11,26H,2-6H2,1H3,(H,22,24)(H,21,25,27)/b20-11+
InChIKeyYYNFVNIPPLSCFU-RGVLZGJSSA-N
XLogP2.41
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 52.41
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-[(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
1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840781
N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135717455
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
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
1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219
1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135630361
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
CID 3372682
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 5030378
N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
CID 135427150

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide?
The IUPAC name of N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide (CID 135481364) is N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide.
What is the SMILES notation for N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide?
The canonical SMILES for N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide is CCCCCCC(=O)N/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide?
The InChIKey is YYNFVNIPPLSCFU-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H21BrN4O4/c1-2-3-4-5-6-15(24)22-20-11-14-16(25)21-18(27)23(17(14)26)13-9-7-12(19)8-10-13/h7-11,26H,2-6H2,1H3,(H,22,24)(H,21,25,27)/b20-11+.
What are the key properties of N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide?
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide has a molecular weight of 437.29 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide is sourced from PubChem (CID 135481364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).