5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one

C9H13ClN2OS — CID 107754064

IUPAC5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyGFWMQSVVLYVEDY-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.56
Rot. Bonds4

About 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one

5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 107754064) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
PubChem CID107754064
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyGFWMQSVVLYVEDY-UHFFFAOYSA-N
XLogP2.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355162
5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
5-iodo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754021
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-iodo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754040
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754058
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574063
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574114
5-chloro-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578916
4-(3-chloro-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114599172
5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599174

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one (CID 107754064) is 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one is CC(C)CCSc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GFWMQSVVLYVEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 232.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 107754064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).