1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione

C17H22BrN5O3 — CID 135630361

IUPAC1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)CCN/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H22BrN5O3/c1-3-22(4-2)10-9-19-20-11-14-15(24)21-17(26)23(16(14)25)13-7-5-12(18)6-8-13/h5-8,11,19,25H,3-4,9-10H2,1-2H3,(H,21,24,26)/b20-11+
InChIKeyRJUHEKSAPNEEKQ-RGVLZGJSSA-N
MW424.30 g/mol
LogP1.26
Rot. Bonds8

About 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione

1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135630361) has the molecular formula C17H22BrN5O3 and a molecular weight of 424.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135630361
Molecular FormulaC17H22BrN5O3
Molecular Weight424.30 g/mol
Exact Mass423.09
IUPAC Name1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)CCN/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H22BrN5O3/c1-3-22(4-2)10-9-19-20-11-14-15(24)21-17(26)23(16(14)25)13-7-5-12(18)6-8-13/h5-8,11,19,25H,3-4,9-10H2,1-2H3,(H,21,24,26)/b20-11+
InChIKeyRJUHEKSAPNEEKQ-RGVLZGJSSA-N
XLogP1.26
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione (CID 135630361) is 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione is CCN(CC)CCN/N=C/c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is RJUHEKSAPNEEKQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H22BrN5O3/c1-3-22(4-2)10-9-19-20-11-14-15(24)21-17(26)23(16(14)25)13-7-5-12(18)6-8-13/h5-8,11,19,25H,3-4,9-10H2,1-2H3,(H,21,24,26)/b20-11+.
What are the key properties of 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 424.30 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135630361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).