3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one

C13H16BrClN4O — CID 114581952

IUPAC3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
SMILESCCc1nn(CC)c(Cn2c(C)nc(Cl)cc2=O)c1Br
InChIInChI=1S/C13H16BrClN4O/c1-4-9-13(14)10(19(5-2)17-9)7-18-8(3)16-11(15)6-12(18)20/h6H,4-5,7H2,1-3H3
InChIKeyCSQYGBAHECBRRD-UHFFFAOYSA-N
MW359.66 g/mol
LogP2.79
Rot. Bonds4

About 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one (PubChem CID 114581952) has the molecular formula C13H16BrClN4O and a molecular weight of 359.66 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
PubChem CID114581952
Molecular FormulaC13H16BrClN4O
Molecular Weight359.66 g/mol
Exact Mass358.02
IUPAC Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
SMILESCCc1nn(CC)c(Cn2c(C)nc(Cl)cc2=O)c1Br
InChIInChI=1S/C13H16BrClN4O/c1-4-9-13(14)10(19(5-2)17-9)7-18-8(3)16-11(15)6-12(18)20/h6H,4-5,7H2,1-3H3
InChIKeyCSQYGBAHECBRRD-UHFFFAOYSA-N
XLogP2.79
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.66
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one
CID 114581998
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218806
3-[(4-bromothiophen-2-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581805
6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one
CID 114582003
6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one
CID 114582172
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
3-butyl-6-chloro-2-methylpyrimidin-4-one
CID 114581815
6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one
CID 114581841
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107233054
3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581792
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
CID 81184973
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 115779399

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one (CID 114581952) is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one is CCc1nn(CC)c(Cn2c(C)nc(Cl)cc2=O)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is CSQYGBAHECBRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4O/c1-4-9-13(14)10(19(5-2)17-9)7-18-8(3)16-11(15)6-12(18)20/h6H,4-5,7H2,1-3H3.
What are the key properties of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one?
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 359.66 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).