4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one

C13H22N2OS — CID 135424147

IUPAC4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(SCCC)[nH]c1=O
InChIInChI=1S/C13H22N2OS/c1-4-6-7-8-11-10(3)14-13(15-12(11)16)17-9-5-2/h4-9H2,1-3H3,(H,14,15,16)
InChIKeyQHUYHTZGHRQRIL-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.31
Rot. Bonds7

About 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one

4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135424147) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one
PubChem CID135424147
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(SCCC)[nH]c1=O
InChIInChI=1S/C13H22N2OS/c1-4-6-7-8-11-10(3)14-13(15-12(11)16)17-9-5-2/h4-9H2,1-3H3,(H,14,15,16)
InChIKeyQHUYHTZGHRQRIL-UHFFFAOYSA-N
XLogP3.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one (CID 135424147) is 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one is CCCCCc1c(C)nc(SCCC)[nH]c1=O.
What is the InChIKey of 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is QHUYHTZGHRQRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-4-6-7-8-11-10(3)14-13(15-12(11)16)17-9-5-2/h4-9H2,1-3H3,(H,14,15,16).
What are the key properties of 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one?
4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 254.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-pentyl-2-propylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135424147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).