5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one

C10H14IN3OS — CID 136762596

IUPAC5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2I)CCC1
InChIInChI=1S/C10H14IN3OS/c1-16-10(3-2-4-10)5-12-8-7(11)9(15)14-6-13-8/h6H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyPYAVPOPUICLWML-UHFFFAOYSA-N
MW351.21 g/mol
LogP2.07
Rot. Bonds4

About 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one

5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136762596) has the molecular formula C10H14IN3OS and a molecular weight of 351.21 g/mol. Its IUPAC name is 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136762596
Molecular FormulaC10H14IN3OS
Molecular Weight351.21 g/mol
Exact Mass350.99
IUPAC Name5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
SMILESCSC1(CNc2nc[nH]c(=O)c2I)CCC1
InChIInChI=1S/C10H14IN3OS/c1-16-10(3-2-4-10)5-12-8-7(11)9(15)14-6-13-8/h6H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyPYAVPOPUICLWML-UHFFFAOYSA-N
XLogP2.07
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723621
5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762578
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136762588
5-amino-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762594
5-chloro-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762595
4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762598
5-bromo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762599
5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762615
5-iodo-4-[(1-methylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136857187
5-iodo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896824
4-[cyclobutylmethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957754
5-iodo-4-[(1-methylsulfanylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136964200

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one (CID 136762596) is 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one is CSC1(CNc2nc[nH]c(=O)c2I)CCC1.
What is the InChIKey of 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is PYAVPOPUICLWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3OS/c1-16-10(3-2-4-10)5-12-8-7(11)9(15)14-6-13-8/h6H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 351.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).