5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one

C8H8BrClN2O — CID 106439727

IUPAC5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one
SMILESC/C(=C/Cl)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H8BrClN2O/c1-6(2-10)4-12-5-11-3-7(9)8(12)13/h2-3,5H,4H2,1H3/b6-2-
InChIKeyCTWGUQDECQEPBW-KXFIGUGUSA-N
MW263.52 g/mol
LogP2.15
Rot. Bonds2

About 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one

5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one (PubChem CID 106439727) has the molecular formula C8H8BrClN2O and a molecular weight of 263.52 g/mol. Its IUPAC name is 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one
PubChem CID106439727
Molecular FormulaC8H8BrClN2O
Molecular Weight263.52 g/mol
Exact Mass261.95
IUPAC Name5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one
SMILESC/C(=C/Cl)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H8BrClN2O/c1-6(2-10)4-12-5-11-3-7(9)8(12)13/h2-3,5H,4H2,1H3/b6-2-
InChIKeyCTWGUQDECQEPBW-KXFIGUGUSA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3-propylpyrimidin-4-one
CID 66307883
5-Bromo-3-(4-chlorobutyl)pyrimidin-4-one
CID 66308273
5-Bromo-3-(2-methylpropyl)pyrimidin-4-one
CID 66310188
5-Bromo-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 66308080
5-Bromo-3-(3-chloro-2-methylpropyl)pyrimidin-4-one
CID 66308272
5-Bromo-3-(5-chloropentyl)pyrimidin-4-one
CID 66308688
5-Bromo-3-(2-chloroethyl)pyrimidin-4-one
CID 66308689
5-Bromo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 66309012
5-Bromo-3-(5-chloro-3-methylpentyl)pyrimidin-4-one
CID 66309118
5-Bromo-3-(3-methylbut-2-enyl)pyrimidin-4-one
CID 66309138
5-Bromo-3-(3-chloro-2-methylpropyl)-2-methylpyrimidin-4-one
CID 66309218
5-Bromo-3-(4-chlorobutyl)-2-methylpyrimidin-4-one
CID 66309219

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one (CID 106439727) is 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one is C/C(=C/Cl)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one?
The InChIKey is CTWGUQDECQEPBW-KXFIGUGUSA-N. The full InChI is InChI=1S/C8H8BrClN2O/c1-6(2-10)4-12-5-11-3-7(9)8(12)13/h2-3,5H,4H2,1H3/b6-2-.
What are the key properties of 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one?
5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one has a molecular weight of 263.52 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(Z)-3-chloro-2-methylprop-2-enyl]pyrimidin-4-one is sourced from PubChem (CID 106439727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).