4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol

C10H15N3O2S — CID 70750135

IUPAC4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESCSc1nccc(N2CCOCC(O)C2)n1
InChIInChI=1S/C10H15N3O2S/c1-16-10-11-3-2-9(12-10)13-4-5-15-7-8(14)6-13/h2-3,8,14H,4-7H2,1H3
InChIKeyWRAZVSKPMRWKGK-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.40
Rot. Bonds2

About 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol

4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol (PubChem CID 70750135) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol
PubChem CID70750135
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESCSc1nccc(N2CCOCC(O)C2)n1
InChIInChI=1S/C10H15N3O2S/c1-16-10-11-3-2-9(12-10)13-4-5-15-7-8(14)6-13/h2-3,8,14H,4-7H2,1H3
InChIKeyWRAZVSKPMRWKGK-UHFFFAOYSA-N
XLogP0.40
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol?
The IUPAC name of 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol (CID 70750135) is 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol?
The canonical SMILES for 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol is CSc1nccc(N2CCOCC(O)C2)n1.
What is the InChIKey of 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol?
The InChIKey is WRAZVSKPMRWKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-16-10-11-3-2-9(12-10)13-4-5-15-7-8(14)6-13/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol?
4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol has a molecular weight of 241.32 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylpyrimidin-4-yl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 70750135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).