3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol

C11H18ClN3OS — CID 106162577

IUPAC3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1nc(C)nc(Cl)c1C
InChIInChI=1S/C11H18ClN3OS/c1-6-10(12)14-8(3)15-11(6)13-7(2)9(5-16)17-4/h7,9,16H,5H2,1-4H3,(H,13,14,15)
InChIKeyMNBUBRZQGXAYRY-UHFFFAOYSA-N
MW275.81 g/mol
LogP2.27
Rot. Bonds5

About 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol

3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106162577) has the molecular formula C11H18ClN3OS and a molecular weight of 275.81 g/mol. Its IUPAC name is 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID106162577
Molecular FormulaC11H18ClN3OS
Molecular Weight275.81 g/mol
Exact Mass275.09
IUPAC Name3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1nc(C)nc(Cl)c1C
InChIInChI=1S/C11H18ClN3OS/c1-6-10(12)14-8(3)15-11(6)13-7(2)9(5-16)17-4/h7,9,16H,5H2,1-4H3,(H,13,14,15)
InChIKeyMNBUBRZQGXAYRY-UHFFFAOYSA-N
XLogP2.27
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.81
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol (CID 106162577) is 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1nc(C)nc(Cl)c1C.
What is the InChIKey of 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MNBUBRZQGXAYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-6-10(12)14-8(3)15-11(6)13-7(2)9(5-16)17-4/h7,9,16H,5H2,1-4H3,(H,13,14,15).
What are the key properties of 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 275.81 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106162577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).