3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

C12H21FN4OS — CID 106163494

IUPAC3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCCCNc1ncc(F)c(NC(C)C(CO)SC)n1
InChIInChI=1S/C12H21FN4OS/c1-4-5-14-12-15-6-9(13)11(17-12)16-8(2)10(7-18)19-3/h6,8,10,18H,4-5,7H2,1-3H3,(H2,14,15,16,17)
InChIKeyLDCZOOBHIVJCQA-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.96
Rot. Bonds8

About 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106163494) has the molecular formula C12H21FN4OS and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106163494
Molecular FormulaC12H21FN4OS
Molecular Weight288.39 g/mol
Exact Mass288.14
IUPAC Name3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCCCNc1ncc(F)c(NC(C)C(CO)SC)n1
InChIInChI=1S/C12H21FN4OS/c1-4-5-14-12-15-6-9(13)11(17-12)16-8(2)10(7-18)19-3/h6,8,10,18H,4-5,7H2,1-3H3,(H2,14,15,16,17)
InChIKeyLDCZOOBHIVJCQA-UHFFFAOYSA-N
XLogP1.96
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (CID 106163494) is 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is CCCNc1ncc(F)c(NC(C)C(CO)SC)n1.
What is the InChIKey of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is LDCZOOBHIVJCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4OS/c1-4-5-14-12-15-6-9(13)11(17-12)16-8(2)10(7-18)19-3/h6,8,10,18H,4-5,7H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 288.39 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106163494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).