5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one

C11H15BrN2O2S — CID 66287359

IUPAC5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSC2CCCCC2)nc(O)c1Br
InChIInChI=1S/C11H15BrN2O2S/c12-9-10(15)13-8(14-11(9)16)6-17-7-4-2-1-3-5-7/h7H,1-6H2,(H2,13,14,15,16)
InChIKeyMBUBZCBVPPXWFR-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.80
Rot. Bonds3

About 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one

5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66287359) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66287359
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSC2CCCCC2)nc(O)c1Br
InChIInChI=1S/C11H15BrN2O2S/c12-9-10(15)13-8(14-11(9)16)6-17-7-4-2-1-3-5-7/h7H,1-6H2,(H2,13,14,15,16)
InChIKeyMBUBZCBVPPXWFR-UHFFFAOYSA-N
XLogP2.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one (CID 66287359) is 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(CSC2CCCCC2)nc(O)c1Br.
What is the InChIKey of 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is MBUBZCBVPPXWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-9-10(15)13-8(14-11(9)16)6-17-7-4-2-1-3-5-7/h7H,1-6H2,(H2,13,14,15,16).
What are the key properties of 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 319.22 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclohexylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66287359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).