5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one

C11H9BrClN3O — CID 114582782

IUPAC5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one
SMILESNc1c(Cl)ncn(Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C11H9BrClN3O/c12-8-3-1-7(2-4-8)5-16-6-15-10(13)9(14)11(16)17/h1-4,6H,5,14H2
InChIKeySFHYNYLYLWXREM-UHFFFAOYSA-N
MW314.57 g/mol
LogP2.29
Rot. Bonds2

About 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one

5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one (PubChem CID 114582782) has the molecular formula C11H9BrClN3O and a molecular weight of 314.57 g/mol. Its IUPAC name is 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one
PubChem CID114582782
Molecular FormulaC11H9BrClN3O
Molecular Weight314.57 g/mol
Exact Mass312.96
IUPAC Name5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one
SMILESNc1c(Cl)ncn(Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C11H9BrClN3O/c12-8-3-1-7(2-4-8)5-16-6-15-10(13)9(14)11(16)17/h1-4,6H,5,14H2
InChIKeySFHYNYLYLWXREM-UHFFFAOYSA-N
XLogP2.29
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one?
The IUPAC name of 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one (CID 114582782) is 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one?
The canonical SMILES for 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one is Nc1c(Cl)ncn(Cc2ccc(Br)cc2)c1=O.
What is the InChIKey of 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one?
The InChIKey is SFHYNYLYLWXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O/c12-8-3-1-7(2-4-8)5-16-6-15-10(13)9(14)11(16)17/h1-4,6H,5,14H2.
What are the key properties of 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one?
5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one has a molecular weight of 314.57 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).