4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one

C10H17N3O3S — CID 136805775

IUPAC4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(C)(O)CSC)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-10(15,5-17-3)4-11-8-7(16-2)9(14)13-6-12-8/h6,15H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyWKPVSUIVYVOKSQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.30
Rot. Bonds6

About 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136805775) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136805775
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(C)(O)CSC)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-10(15,5-17-3)4-11-8-7(16-2)9(14)13-6-12-8/h6,15H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyWKPVSUIVYVOKSQ-UHFFFAOYSA-N
XLogP0.30
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136805775) is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC(C)(O)CSC)nc[nH]c1=O.
What is the InChIKey of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is WKPVSUIVYVOKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-10(15,5-17-3)4-11-8-7(16-2)9(14)13-6-12-8/h6,15H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 259.33 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136805775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).