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

C10H16BrN3OS — CID 136896826

IUPAC5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3OS/c1-16-6-4-2-3-5-12-9-8(11)10(15)14-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyWXHTYSYDDLFCHM-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.48
Rot. Bonds7

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

5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one (PubChem CID 136896826) has the molecular formula C10H16BrN3OS and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
PubChem CID136896826
Molecular FormulaC10H16BrN3OS
Molecular Weight306.23 g/mol
Exact Mass305.02
IUPAC Name5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3OS/c1-16-6-4-2-3-5-12-9-8(11)10(15)14-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyWXHTYSYDDLFCHM-UHFFFAOYSA-N
XLogP2.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.48
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 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one (CID 136896826) is 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one is CSCCCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The InChIKey is WXHTYSYDDLFCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-16-6-4-2-3-5-12-9-8(11)10(15)14-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one has a molecular weight of 306.23 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136896826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).