2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one

C13H12BrN3O — CID 16730557

IUPAC2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one
SMILESCn1c(N)nc(/C=C/c2cccc(Br)c2)cc1=O
InChIInChI=1S/C13H12BrN3O/c1-17-12(18)8-11(16-13(17)15)6-5-9-3-2-4-10(14)7-9/h2-8H,1H3,(H2,15,16)/b6-5+
InChIKeyANCWMDJBFXQDOH-AATRIKPKSA-N
MW306.16 g/mol
LogP2.30
Rot. Bonds2

About 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one

2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one (PubChem CID 16730557) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one
PubChem CID16730557
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one
SMILESCn1c(N)nc(/C=C/c2cccc(Br)c2)cc1=O
InChIInChI=1S/C13H12BrN3O/c1-17-12(18)8-11(16-13(17)15)6-5-9-3-2-4-10(14)7-9/h2-8H,1H3,(H2,15,16)/b6-5+
InChIKeyANCWMDJBFXQDOH-AATRIKPKSA-N
XLogP2.30
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one (CID 16730557) is 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one is Cn1c(N)nc(/C=C/c2cccc(Br)c2)cc1=O.
What is the InChIKey of 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one?
The InChIKey is ANCWMDJBFXQDOH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-17-12(18)8-11(16-13(17)15)6-5-9-3-2-4-10(14)7-9/h2-8H,1H3,(H2,15,16)/b6-5+.
What are the key properties of 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one?
2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one has a molecular weight of 306.16 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(E)-2-(3-bromophenyl)ethenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 16730557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).