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

C9H14IN3OS — CID 136977216

IUPAC5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one
SMILESCSCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3OS/c1-15-5-3-2-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyPVDGHYDERDYILF-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.93
Rot. Bonds6

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

5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one (PubChem CID 136977216) has the molecular formula C9H14IN3OS and a molecular weight of 339.20 g/mol. Its IUPAC name is 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one
PubChem CID136977216
Molecular FormulaC9H14IN3OS
Molecular Weight339.20 g/mol
Exact Mass338.99
IUPAC Name5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one
SMILESCSCCCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3OS/c1-15-5-3-2-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyPVDGHYDERDYILF-UHFFFAOYSA-N
XLogP1.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.93
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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Related Compounds

5-iodo-4-[(4-methylthiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 137275636
4-(butylamino)-5-methylsulfanyl-1H-pyrimidin-6-one
CID 173528036
5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
5-iodo-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790943
4-butan-2-ylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114791054
5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791057
4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114791097
5-iodo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791118
4-[2-(dimethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one
CID 114791329
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-methylacetamide
CID 133618015
5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723621
4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723623

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one (CID 136977216) is 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one is CSCCCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one?
The InChIKey is PVDGHYDERDYILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3OS/c1-15-5-3-2-4-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one?
5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one has a molecular weight of 339.20 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).