5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

C17H13BrN4O3 — CID 3119707

IUPAC5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(Br)cn3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H13BrN4O3/c1-10-2-5-12(6-3-10)22-16(24)13(15(23)21-17(22)25)9-20-14-7-4-11(18)8-19-14/h2-9,24H,1H3,(H,21,23,25)/b20-9+
InChIKeyWIQUGMMSRLMEDS-AWQFTUOYSA-N
MW401.22 g/mol
LogP2.45
Rot. Bonds3

About 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione

5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3119707) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID3119707
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(Br)cn3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H13BrN4O3/c1-10-2-5-12(6-3-10)22-16(24)13(15(23)21-17(22)25)9-20-14-7-4-11(18)8-19-14/h2-9,24H,1H3,(H,21,23,25)/b20-9+
InChIKeyWIQUGMMSRLMEDS-AWQFTUOYSA-N
XLogP2.45
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
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 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 3119707) is 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is Cc1ccc(-n2c(O)c(/C=N/c3ccc(Br)cn3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is WIQUGMMSRLMEDS-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c1-10-2-5-12(6-3-10)22-16(24)13(15(23)21-17(22)25)9-20-14-7-4-11(18)8-19-14/h2-9,24H,1H3,(H,21,23,25)/b20-9+.
What are the key properties of 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 401.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3119707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).