5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one

C11H18IN3OS — CID 136723621

IUPAC5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3OS/c1-17-7-5-3-2-4-6-13-10-9(12)11(16)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyKOHBHTLVLWAFIE-UHFFFAOYSA-N
MW367.26 g/mol
LogP2.71
Rot. Bonds8

About 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one

5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one (PubChem CID 136723621) has the molecular formula C11H18IN3OS and a molecular weight of 367.26 g/mol. Its IUPAC name is 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
PubChem CID136723621
Molecular FormulaC11H18IN3OS
Molecular Weight367.26 g/mol
Exact Mass367.02
IUPAC Name5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3OS/c1-17-7-5-3-2-4-6-13-10-9(12)11(16)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyKOHBHTLVLWAFIE-UHFFFAOYSA-N
XLogP2.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one (CID 136723621) is 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one is CSCCCCCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The InChIKey is KOHBHTLVLWAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3OS/c1-17-7-5-3-2-4-6-13-10-9(12)11(16)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one has a molecular weight of 367.26 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136723621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).