4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one

C12H20N2OS — CID 135439094

IUPAC4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(C)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C12H20N2OS/c1-5-6-10-9(4)13-12(14-11(10)15)16-7-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyLFZREOGFCVDZDL-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.78
Rot. Bonds5

About 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one

4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one (PubChem CID 135439094) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one
PubChem CID135439094
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(C)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C12H20N2OS/c1-5-6-10-9(4)13-12(14-11(10)15)16-7-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyLFZREOGFCVDZDL-UHFFFAOYSA-N
XLogP2.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one (CID 135439094) is 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one is CCCc1c(C)nc(SCC(C)C)[nH]c1=O.
What is the InChIKey of 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one?
The InChIKey is LFZREOGFCVDZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-5-6-10-9(4)13-12(14-11(10)15)16-7-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one?
4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one has a molecular weight of 240.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropylsulfanyl)-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135439094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).