4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one

C11H18IN3OS — CID 136762588

IUPAC4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1I)SC
InChIInChI=1S/C11H18IN3OS/c1-4-11(5-2,17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyABQKZMKQEPSSRY-UHFFFAOYSA-N
MW367.26 g/mol
LogP2.71
Rot. Bonds6

About 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136762588) has the molecular formula C11H18IN3OS and a molecular weight of 367.26 g/mol. Its IUPAC name is 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136762588
Molecular FormulaC11H18IN3OS
Molecular Weight367.26 g/mol
Exact Mass367.02
IUPAC Name4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1I)SC
InChIInChI=1S/C11H18IN3OS/c1-4-11(5-2,17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyABQKZMKQEPSSRY-UHFFFAOYSA-N
XLogP2.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'iodine', 'substructure': 'N/A'}

Analyze 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762584
5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762586
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762590
5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762591
5-iodo-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762596
5-iodo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762615
5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823711
5-iodo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896824
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136905778
4-(2-ethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957272

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136762588) is 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is CCC(CC)(CNc1nc[nH]c(=O)c1I)SC.
What is the InChIKey of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ABQKZMKQEPSSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3OS/c1-4-11(5-2,17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 367.26 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136762588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).