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

C9H14ClN3O2S — CID 136805782

IUPAC5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2S/c1-9(15,4-16-2)3-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyGMAQJLWLJJFYEG-UHFFFAOYSA-N
MW263.75 g/mol
LogP0.95
Rot. Bonds5

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

5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136805782) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136805782
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2S/c1-9(15,4-16-2)3-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyGMAQJLWLJJFYEG-UHFFFAOYSA-N
XLogP0.95
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one (CID 136805782) is 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one is CSCC(C)(O)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is GMAQJLWLJJFYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-9(15,4-16-2)3-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 263.75 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).