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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Related Compounds

6-ethoxy-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 66330763
methyl 2-[(6-ethoxypyrimidin-4-yl)amino]-3-hydroxypropanoate
CID 66320574
6-ethoxy-N-(4-methylhexan-2-yl)pyrimidin-4-amine
CID 66328442
(2R)-2-[(6-ethoxypyrimidin-4-yl)amino]-N-methylpropanamide
CID 133485696
3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 104696818
3-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 103819994
(2R,3S)-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-2-methylsulfanylbutan-1-ol
CID 99815819
3-[(2-methoxy-4-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103847130
2-[(6-methoxypyrimidin-4-yl)amino]propane-1,3-diol
CID 66327855
N-(6-ethoxypyrimidin-4-yl)-N',2-dimethylpropane-1,3-diamine
CID 115303214
3-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163694
2-[(6-ethoxypyrimidin-4-yl)amino]-3-methoxypropanoic acid
CID 81077788

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).