4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one

C10H16N2OS — CID 135449385

IUPAC4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C10H16N2OS/c1-3-4-5-6-14-10-11-8(2)7-9(13)12-10/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyYMFAUNHOMXJMSF-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.36
Rot. Bonds5

About 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one

4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135449385) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one
PubChem CID135449385
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C10H16N2OS/c1-3-4-5-6-14-10-11-8(2)7-9(13)12-10/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyYMFAUNHOMXJMSF-UHFFFAOYSA-N
XLogP2.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.36
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-2-pentylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one (CID 135449385) is 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one is CCCCCSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is YMFAUNHOMXJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-3-4-5-6-14-10-11-8(2)7-9(13)12-10/h7H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one?
4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 212.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pentylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135449385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).