4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C14H25N3OS — CID 136723619

IUPAC4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCSCCCCCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C14H25N3OS/c1-11(2)14-16-12(10-13(18)17-14)15-8-6-4-5-7-9-19-3/h10-11H,4-9H2,1-3H3,(H2,15,16,17,18)
InChIKeyXFYSNQNKIHGLFV-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.23
Rot. Bonds9

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

4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136723619) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136723619
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCSCCCCCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C14H25N3OS/c1-11(2)14-16-12(10-13(18)17-14)15-8-6-4-5-7-9-19-3/h10-11H,4-9H2,1-3H3,(H2,15,16,17,18)
InChIKeyXFYSNQNKIHGLFV-UHFFFAOYSA-N
XLogP3.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136723619) is 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CSCCCCCCNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XFYSNQNKIHGLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-11(2)14-16-12(10-13(18)17-14)15-8-6-4-5-7-9-19-3/h10-11H,4-9H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 283.44 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136723619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).