3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

C13H9BrFN3O — CID 66308132

IUPAC3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCc1ncn(Cc2cc(C#N)ccc2F)c(=O)c1Br
InChIInChI=1S/C13H9BrFN3O/c1-8-12(14)13(19)18(7-17-8)6-10-4-9(5-16)2-3-11(10)15/h2-4,7H,6H2,1H3
InChIKeyAAUQZRVKEADBPC-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.37
Rot. Bonds2

About 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 66308132) has the molecular formula C13H9BrFN3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID66308132
Molecular FormulaC13H9BrFN3O
Molecular Weight322.14 g/mol
Exact Mass320.99
IUPAC Name3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCc1ncn(Cc2cc(C#N)ccc2F)c(=O)c1Br
InChIInChI=1S/C13H9BrFN3O/c1-8-12(14)13(19)18(7-17-8)6-10-4-9(5-16)2-3-11(10)15/h2-4,7H,6H2,1H3
InChIKeyAAUQZRVKEADBPC-UHFFFAOYSA-N
XLogP2.37
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611
5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 66310445
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 66309151
5-bromo-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidin-4-one
CID 167877894
3-benzyl-5-bromo-6-methylpyrimidin-4-one
CID 66308961
3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
CID 66308953
5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one
CID 66308965
5-bromo-6-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-one
CID 66310447
5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66310030
3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 112646367
3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile
CID 55204271
3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
CID 17488045

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile (CID 66308132) is 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile is Cc1ncn(Cc2cc(C#N)ccc2F)c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is AAUQZRVKEADBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O/c1-8-12(14)13(19)18(7-17-8)6-10-4-9(5-16)2-3-11(10)15/h2-4,7H,6H2,1H3.
What are the key properties of 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 322.14 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 66308132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).