3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one

C12H14BrClN4O2 — CID 114585298

IUPAC3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one
SMILESCCn1nc(C)c(Br)c1Cn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C12H14BrClN4O2/c1-4-18-8(9(13)7(2)16-18)5-17-6-15-11(14)10(20-3)12(17)19/h6H,4-5H2,1-3H3
InChIKeyFKJOVHSCZJMZJA-UHFFFAOYSA-N
MW361.63 g/mol
LogP2.24
Rot. Bonds4

About 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one

3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one (PubChem CID 114585298) has the molecular formula C12H14BrClN4O2 and a molecular weight of 361.63 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one
PubChem CID114585298
Molecular FormulaC12H14BrClN4O2
Molecular Weight361.63 g/mol
Exact Mass360.00
IUPAC Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one
SMILESCCn1nc(C)c(Br)c1Cn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C12H14BrClN4O2/c1-4-18-8(9(13)7(2)16-18)5-17-6-15-11(14)10(20-3)12(17)19/h6H,4-5H2,1-3H3
InChIKeyFKJOVHSCZJMZJA-UHFFFAOYSA-N
XLogP2.24
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.63
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one?
The IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one (CID 114585298) is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one?
The canonical SMILES for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one is CCn1nc(C)c(Br)c1Cn1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one?
The InChIKey is FKJOVHSCZJMZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O2/c1-4-18-8(9(13)7(2)16-18)5-17-6-15-11(14)10(20-3)12(17)19/h6H,4-5H2,1-3H3.
What are the key properties of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one?
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one has a molecular weight of 361.63 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).