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

C9H14FN3OS — CID 103826156

IUPAC3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ncc(F)cn1
InChIInChI=1S/C9H14FN3OS/c1-6(8(5-14)15-2)13-9-11-3-7(10)4-12-9/h3-4,6,8,14H,5H2,1-2H3,(H,11,12,13)
InChIKeyMQQRSORCJNGTMW-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.14
Rot. Bonds5

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

3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 103826156) has the molecular formula C9H14FN3OS and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID103826156
Molecular FormulaC9H14FN3OS
Molecular Weight231.30 g/mol
Exact Mass231.08
IUPAC Name3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ncc(F)cn1
InChIInChI=1S/C9H14FN3OS/c1-6(8(5-14)15-2)13-9-11-3-7(10)4-12-9/h3-4,6,8,14H,5H2,1-2H3,(H,11,12,13)
InChIKeyMQQRSORCJNGTMW-UHFFFAOYSA-N
XLogP1.14
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol (CID 103826156) is 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1ncc(F)cn1.
What is the InChIKey of 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MQQRSORCJNGTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3OS/c1-6(8(5-14)15-2)13-9-11-3-7(10)4-12-9/h3-4,6,8,14H,5H2,1-2H3,(H,11,12,13).
What are the key properties of 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol?
3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 231.30 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103826156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).