1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione

C19H14BrN5O4 — CID 4150796

IUPAC1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCc1cc(-n2c(O)c(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C19H14BrN5O4/c1-9-6-11(3-4-13(9)20)25-17(27)12(16(26)24-19(25)29)8-21-10-2-5-14-15(7-10)23-18(28)22-14/h2-8,27H,1H3,(H2,22,23,28)(H,24,26,29)/b21-8+
InChIKeyTWAMBNXVWXVXMN-ODCIPOBUSA-N
MW456.26 g/mol
LogP2.22
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione

1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 4150796) has the molecular formula C19H14BrN5O4 and a molecular weight of 456.26 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID4150796
Molecular FormulaC19H14BrN5O4
Molecular Weight456.26 g/mol
Exact Mass455.02
IUPAC Name1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCc1cc(-n2c(O)c(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C19H14BrN5O4/c1-9-6-11(3-4-13(9)20)25-17(27)12(16(26)24-19(25)29)8-21-10-2-5-14-15(7-10)23-18(28)22-14/h2-8,27H,1H3,(H2,22,23,28)(H,24,26,29)/b21-8+
InChIKeyTWAMBNXVWXVXMN-ODCIPOBUSA-N
XLogP2.22
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione (CID 4150796) is 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione is Cc1cc(-n2c(O)c(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)c(=O)[nH]c2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is TWAMBNXVWXVXMN-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H14BrN5O4/c1-9-6-11(3-4-13(9)20)25-17(27)12(16(26)24-19(25)29)8-21-10-2-5-14-15(7-10)23-18(28)22-14/h2-8,27H,1H3,(H2,22,23,28)(H,24,26,29)/b21-8+.
What are the key properties of 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 456.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4150796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).