2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one

C9H14N2OS — CID 171384224

IUPAC2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1nc(SC)cc(=O)[nH]1
InChIInChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyPCWOYRLZMLUNEQ-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.83
Rot. Bonds4

About 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one

2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 171384224) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID171384224
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1nc(SC)cc(=O)[nH]1
InChIInChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyPCWOYRLZMLUNEQ-UHFFFAOYSA-N
XLogP1.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrimidine, 2-butyl-4-chloro-6-hydroxy-
CID 135828000
Pyrimidine, 2-butyl-4-hydroxy-6-mercapto-
CID 23423879
2-Methyl-6-(methylthio)-4(1H)-pyrimidinone
CID 133614478
4-methylsulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 133681990
4-Amino-2-butylpyrimid-6-one
CID 136279932
4-amino-2-pentyl-1H-pyrimidin-6-one
CID 136420018
6-Amino-2-butyl-3-sulfanylpyrimidin-4-one
CID 169727073
4-amino-2-(1-sulfanylpropyl)-1H-pyrimidin-6-one
CID 175434146
2-ethyl-4-sulfanyl-1H-pyrimidin-6-one
CID 114571682
2-ethyl-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 133614743
4-ethylsulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 133680806
4-amino-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136156150

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one (CID 171384224) is 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one is CCCCc1nc(SC)cc(=O)[nH]1.
What is the InChIKey of 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is PCWOYRLZMLUNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one?
2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 198.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 171384224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).