2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one

C11H18N2OS — CID 135485971

IUPAC2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC(C)CC)n1
InChIInChI=1S/C11H18N2OS/c1-4-6-9-7-10(14)13-11(12-9)15-8(3)5-2/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyXMLDVRKNVLQRFF-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.61
Rot. Bonds5

About 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135485971) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135485971
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC(C)CC)n1
InChIInChI=1S/C11H18N2OS/c1-4-6-9-7-10(14)13-11(12-9)15-8(3)5-2/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyXMLDVRKNVLQRFF-UHFFFAOYSA-N
XLogP2.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135485971) is 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SC(C)CC)n1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is XMLDVRKNVLQRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-6-9-7-10(14)13-11(12-9)15-8(3)5-2/h7-8H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 226.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135485971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).