3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

C11H19FN4OS — CID 106163383

IUPAC3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCCNc1ncc(F)c(NC(C)C(CO)SC)n1
InChIInChI=1S/C11H19FN4OS/c1-4-13-11-14-5-8(12)10(16-11)15-7(2)9(6-17)18-3/h5,7,9,17H,4,6H2,1-3H3,(H2,13,14,15,16)
InChIKeyXAOVRXBAHUQPQX-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.57
Rot. Bonds7

About 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106163383) has the molecular formula C11H19FN4OS and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106163383
Molecular FormulaC11H19FN4OS
Molecular Weight274.37 g/mol
Exact Mass274.13
IUPAC Name3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCCNc1ncc(F)c(NC(C)C(CO)SC)n1
InChIInChI=1S/C11H19FN4OS/c1-4-13-11-14-5-8(12)10(16-11)15-7(2)9(6-17)18-3/h5,7,9,17H,4,6H2,1-3H3,(H2,13,14,15,16)
InChIKeyXAOVRXBAHUQPQX-UHFFFAOYSA-N
XLogP1.57
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (CID 106163383) is 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is CCNc1ncc(F)c(NC(C)C(CO)SC)n1.
What is the InChIKey of 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is XAOVRXBAHUQPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN4OS/c1-4-13-11-14-5-8(12)10(16-11)15-7(2)9(6-17)18-3/h5,7,9,17H,4,6H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 274.37 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106163383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).