2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile

C12H7BrClN3O — CID 50941741

IUPAC2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(Br)c(=O)nc1Cl
InChIInChI=1S/C12H7BrClN3O/c13-10-7-17(12(14)16-11(10)18)6-9-4-2-1-3-8(9)5-15/h1-4,7H,6H2
InChIKeyJRWSHMGTPRYVTF-UHFFFAOYSA-N
MW324.57 g/mol
LogP2.58
Rot. Bonds2

About 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile

2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 50941741) has the molecular formula C12H7BrClN3O and a molecular weight of 324.57 g/mol. Its IUPAC name is 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID50941741
Molecular FormulaC12H7BrClN3O
Molecular Weight324.57 g/mol
Exact Mass322.95
IUPAC Name2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(Br)c(=O)nc1Cl
InChIInChI=1S/C12H7BrClN3O/c13-10-7-17(12(14)16-11(10)18)6-9-4-2-1-3-8(9)5-15/h1-4,7H,6H2
InChIKeyJRWSHMGTPRYVTF-UHFFFAOYSA-N
XLogP2.58
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.57
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile
CID 82147056
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CID 50941641
2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
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2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
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2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
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2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309231
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
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2-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzonitrile
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2-(aziridin-1-ylmethyl)benzonitrile
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2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
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2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyrimidine-5-carbonitrile
CID 134565370

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile (CID 50941741) is 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1cc(Br)c(=O)nc1Cl.
What is the InChIKey of 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is JRWSHMGTPRYVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O/c13-10-7-17(12(14)16-11(10)18)6-9-4-2-1-3-8(9)5-15/h1-4,7H,6H2.
What are the key properties of 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile?
2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 324.57 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 50941741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).