5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C10H17N3O3S — CID 171890210

IUPAC5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCNCCC(O)C(O)c1cnc(SC)[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-11-4-3-7(14)8(15)6-5-12-10(17-2)13-9(6)16/h5,7-8,11,14-15H,3-4H2,1-2H3,(H,12,13,16)
InChIKeyLOZFHGZHUPUDJZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.50
Rot. Bonds6

About 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one

5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 171890210) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID171890210
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCNCCC(O)C(O)c1cnc(SC)[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-11-4-3-7(14)8(15)6-5-12-10(17-2)13-9(6)16/h5,7-8,11,14-15H,3-4H2,1-2H3,(H,12,13,16)
InChIKeyLOZFHGZHUPUDJZ-UHFFFAOYSA-N
XLogP-0.50
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 171890210) is 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CNCCC(O)C(O)c1cnc(SC)[nH]c1=O.
What is the InChIKey of 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LOZFHGZHUPUDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-11-4-3-7(14)8(15)6-5-12-10(17-2)13-9(6)16/h5,7-8,11,14-15H,3-4H2,1-2H3,(H,12,13,16).
What are the key properties of 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 259.33 g/mol, XLogP of -0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 171890210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).