6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione

C13H13BrN4O3 — CID 4571086

IUPAC6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(/N=C/c2ccc(Br)cc2O)c(=O)n(C)c1=O
InChIInChI=1S/C13H13BrN4O3/c1-17-11(15)10(12(20)18(2)13(17)21)16-6-7-3-4-8(14)5-9(7)19/h3-6,19H,15H2,1-2H3/b16-6+
InChIKeyKRVQQKQTJLQNIW-OMCISZLKSA-N
MW353.18 g/mol
LogP0.88
Rot. Bonds2

About 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 4571086) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID4571086
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(/N=C/c2ccc(Br)cc2O)c(=O)n(C)c1=O
InChIInChI=1S/C13H13BrN4O3/c1-17-11(15)10(12(20)18(2)13(17)21)16-6-7-3-4-8(14)5-9(7)19/h3-6,19H,15H2,1-2H3/b16-6+
InChIKeyKRVQQKQTJLQNIW-OMCISZLKSA-N
XLogP0.88
TPSA102.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione (CID 4571086) is 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(/N=C/c2ccc(Br)cc2O)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is KRVQQKQTJLQNIW-OMCISZLKSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-17-11(15)10(12(20)18(2)13(17)21)16-6-7-3-4-8(14)5-9(7)19/h3-6,19H,15H2,1-2H3/b16-6+.
What are the key properties of 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 353.18 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-bromo-2-hydroxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 4571086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).