4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one

C19H15BrClN5O2S — CID 141462131

IUPAC4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCOc2ccc(Br)cc2)nc(Cn2nnc3ccccc32)c1Cl
InChIInChI=1S/C19H15BrClN5O2S/c20-12-5-7-13(8-6-12)28-9-10-29-19-22-15(17(21)18(27)23-19)11-26-16-4-2-1-3-14(16)24-25-26/h1-8H,9-11H2,(H,22,23,27)
InChIKeyGICDHJIRFQOBOX-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.15
Rot. Bonds7

About 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one

4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 141462131) has the molecular formula C19H15BrClN5O2S and a molecular weight of 492.79 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one
PubChem CID141462131
Molecular FormulaC19H15BrClN5O2S
Molecular Weight492.79 g/mol
Exact Mass490.98
IUPAC Name4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCOc2ccc(Br)cc2)nc(Cn2nnc3ccccc32)c1Cl
InChIInChI=1S/C19H15BrClN5O2S/c20-12-5-7-13(8-6-12)28-9-10-29-19-22-15(17(21)18(27)23-19)11-26-16-4-2-1-3-14(16)24-25-26/h1-8H,9-11H2,(H,22,23,27)
InChIKeyGICDHJIRFQOBOX-UHFFFAOYSA-N
XLogP4.15
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one (CID 141462131) is 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one is O=c1[nH]c(SCCOc2ccc(Br)cc2)nc(Cn2nnc3ccccc32)c1Cl.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is GICDHJIRFQOBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O2S/c20-12-5-7-13(8-6-12)28-9-10-29-19-22-15(17(21)18(27)23-19)11-26-16-4-2-1-3-14(16)24-25-26/h1-8H,9-11H2,(H,22,23,27).
What are the key properties of 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one?
4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 492.79 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 141462131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).