4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one

C10H17N3OS — CID 136896825

IUPAC4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C10H17N3OS/c1-15-6-4-2-3-5-11-9-7-10(14)13-8-12-9/h7-8H,2-6H2,1H3,(H2,11,12,13,14)
InChIKeySHABBZIFTUITIW-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.72
Rot. Bonds7

About 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one

4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one (PubChem CID 136896825) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
PubChem CID136896825
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C10H17N3OS/c1-15-6-4-2-3-5-11-9-7-10(14)13-8-12-9/h7-8H,2-6H2,1H3,(H2,11,12,13,14)
InChIKeySHABBZIFTUITIW-UHFFFAOYSA-N
XLogP1.72
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.72
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 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one (CID 136896825) is 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one is CSCCCCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The InChIKey is SHABBZIFTUITIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-15-6-4-2-3-5-11-9-7-10(14)13-8-12-9/h7-8H,2-6H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one has a molecular weight of 227.33 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136896825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).