4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one

C10H16IN3OS — CID 114791299

IUPAC4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC)CCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H16IN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyOSAUKXOZMCQWQH-UHFFFAOYSA-N
MW353.23 g/mol
LogP1.81
Rot. Bonds6

About 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one

4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 114791299) has the molecular formula C10H16IN3OS and a molecular weight of 353.23 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one
PubChem CID114791299
Molecular FormulaC10H16IN3OS
Molecular Weight353.23 g/mol
Exact Mass353.01
IUPAC Name4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(CC)CCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H16IN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyOSAUKXOZMCQWQH-UHFFFAOYSA-N
XLogP1.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 51.81
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 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one (CID 114791299) is 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one is CCN(CC)CCSc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OSAUKXOZMCQWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15).
What are the key properties of 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 353.23 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylsulfanyl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114791299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).