5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one

C11H12BrClN4O — CID 66310710

IUPAC5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C11H12BrClN4O/c1-6-8(10(13)16(3)15-6)5-17-7(2)14-4-9(12)11(17)18/h4H,5H2,1-3H3
InChIKeyNQIQZDKLTJNENV-UHFFFAOYSA-N
MW331.60 g/mol
LogP2.06
Rot. Bonds2

About 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one

5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one (PubChem CID 66310710) has the molecular formula C11H12BrClN4O and a molecular weight of 331.60 g/mol. Its IUPAC name is 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one
PubChem CID66310710
Molecular FormulaC11H12BrClN4O
Molecular Weight331.60 g/mol
Exact Mass329.99
IUPAC Name5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C11H12BrClN4O/c1-6-8(10(13)16(3)15-6)5-17-7(2)14-4-9(12)11(17)18/h4H,5H2,1-3H3
InChIKeyNQIQZDKLTJNENV-UHFFFAOYSA-N
XLogP2.06
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylpyrimidin-4-one
CID 66309234
3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
CID 66310702
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-one
CID 60796215
5-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylpyrimidin-4-one
CID 107309342
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63800345
5-bromo-3-(3-bromo-2,2-dimethylpropyl)-2-methylpyrimidin-4-one
CID 66309002
5-bromo-2-methyl-3-(2-methylpropyl)pyrimidin-4-one
CID 66309229
5-bromo-2-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)pyrimidin-4-one
CID 66308590
(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66307791
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6-methylpyridazin-3-one
CID 62923563
5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one
CID 105344641
5-bromo-3-(2-cyclopropylethyl)-2-methylpyrimidin-4-one
CID 66310504

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one (CID 66310710) is 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one is Cc1nn(C)c(Cl)c1Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is NQIQZDKLTJNENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4O/c1-6-8(10(13)16(3)15-6)5-17-7(2)14-4-9(12)11(17)18/h4H,5H2,1-3H3.
What are the key properties of 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one?
5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 331.60 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).