5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one

C9H16N4OS — CID 136977090

IUPAC5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCSCCC(C)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H16N4OS/c1-6(3-4-15-2)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4,10H2,1-2H3,(H2,11,12,13,14)
InChIKeyULXRIHMDZKLWET-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.91
Rot. Bonds5

About 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one

5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136977090) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136977090
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCSCCC(C)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H16N4OS/c1-6(3-4-15-2)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4,10H2,1-2H3,(H2,11,12,13,14)
InChIKeyULXRIHMDZKLWET-UHFFFAOYSA-N
XLogP0.91
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one (CID 136977090) is 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one is CSCCC(C)Nc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ULXRIHMDZKLWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-6(3-4-15-2)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4,10H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one?
5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 228.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).