3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one

C12H11BrFN3O — CID 112646367

IUPAC3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc(N)cc(F)c2)c(=O)c1Br
InChIInChI=1S/C12H11BrFN3O/c1-7-11(13)12(18)17(6-16-7)5-8-2-9(14)4-10(15)3-8/h2-4,6H,5,15H2,1H3
InChIKeyJPVCXLRIJIAWIC-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.08
Rot. Bonds2

About 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one

3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one (PubChem CID 112646367) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
PubChem CID112646367
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc(N)cc(F)c2)c(=O)c1Br
InChIInChI=1S/C12H11BrFN3O/c1-7-11(13)12(18)17(6-16-7)5-8-2-9(14)4-10(15)3-8/h2-4,6H,5,15H2,1H3
InChIKeyJPVCXLRIJIAWIC-UHFFFAOYSA-N
XLogP2.08
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79250886
3-benzyl-5-bromo-6-methylpyrimidin-4-one
CID 66308961
5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 66310445
5-bromo-3-[(2-hydrazinyl-4-pyridinyl)methyl]-6-methylpyrimidin-4-one
CID 66310265
5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one
CID 66308965
5-bromo-6-methyl-3-(pyridin-3-ylmethyl)pyrimidin-4-one
CID 66308769
3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 81149893
3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 66309802
4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide
CID 66310700
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79972147
3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline
CID 112646393
5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66310030

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one (CID 112646367) is 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(Cc2cc(N)cc(F)c2)c(=O)c1Br.
What is the InChIKey of 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is JPVCXLRIJIAWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-7-11(13)12(18)17(6-16-7)5-8-2-9(14)4-10(15)3-8/h2-4,6H,5,15H2,1H3.
What are the key properties of 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one has a molecular weight of 312.14 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 112646367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).