2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one

C12H21N3OS — CID 136723617

IUPAC2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H21N3OS/c1-10-14-11(9-12(16)15-10)13-7-5-3-4-6-8-17-2/h9H,3-8H2,1-2H3,(H2,13,14,15,16)
InChIKeyWXXWUOMFVFGOGC-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.41
Rot. Bonds8

About 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one

2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one (PubChem CID 136723617) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
PubChem CID136723617
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H21N3OS/c1-10-14-11(9-12(16)15-10)13-7-5-3-4-6-8-17-2/h9H,3-8H2,1-2H3,(H2,13,14,15,16)
InChIKeyWXXWUOMFVFGOGC-UHFFFAOYSA-N
XLogP2.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one (CID 136723617) is 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one is CSCCCCCCNc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The InChIKey is WXXWUOMFVFGOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-10-14-11(9-12(16)15-10)13-7-5-3-4-6-8-17-2/h9H,3-8H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one has a molecular weight of 255.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136723617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).