3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol

C11H19N3O2S — CID 113464431

IUPAC3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCCOc1cc(NC(C)C(CO)SC)ncn1
InChIInChI=1S/C11H19N3O2S/c1-4-16-11-5-10(12-7-13-11)14-8(2)9(6-15)17-3/h5,7-9,15H,4,6H2,1-3H3,(H,12,13,14)
InChIKeyXDYPVCWWXZIKDH-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.40
Rot. Bonds7

About 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol

3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 113464431) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID113464431
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCCOc1cc(NC(C)C(CO)SC)ncn1
InChIInChI=1S/C11H19N3O2S/c1-4-16-11-5-10(12-7-13-11)14-8(2)9(6-15)17-3/h5,7-9,15H,4,6H2,1-3H3,(H,12,13,14)
InChIKeyXDYPVCWWXZIKDH-UHFFFAOYSA-N
XLogP1.40
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol (CID 113464431) is 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol is CCOc1cc(NC(C)C(CO)SC)ncn1.
What is the InChIKey of 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is XDYPVCWWXZIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-16-11-5-10(12-7-13-11)14-8(2)9(6-15)17-3/h5,7-9,15H,4,6H2,1-3H3,(H,12,13,14).
What are the key properties of 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 257.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxypyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 113464431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).