5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

C10H16IN3OS — CID 136971574

IUPAC5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCC(CSC)N(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H16IN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyZRIPPPNASFRFAP-UHFFFAOYSA-N
MW353.23 g/mol
LogP1.95
Rot. Bonds5

About 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971574) has the molecular formula C10H16IN3OS and a molecular weight of 353.23 g/mol. Its IUPAC name is 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971574
Molecular FormulaC10H16IN3OS
Molecular Weight353.23 g/mol
Exact Mass353.01
IUPAC Name5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCC(CSC)N(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H16IN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyZRIPPPNASFRFAP-UHFFFAOYSA-N
XLogP1.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (CID 136971574) is 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is CCC(CSC)N(C)c1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is ZRIPPPNASFRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 353.23 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).