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

C9H13ClFN3OS — CID 106162586

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3OS/c1-5(7(4-15)16-2)13-8-6(11)3-12-9(10)14-8/h3,5,7,15H,4H2,1-2H3,(H,12,13,14)
InChIKeyWOFKGNPCINWEBO-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.79
Rot. Bonds5

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

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106162586) has the molecular formula C9H13ClFN3OS and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID106162586
Molecular FormulaC9H13ClFN3OS
Molecular Weight265.74 g/mol
Exact Mass265.05
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3OS/c1-5(7(4-15)16-2)13-8-6(11)3-12-9(10)14-8/h3,5,7,15H,4H2,1-2H3,(H,12,13,14)
InChIKeyWOFKGNPCINWEBO-UHFFFAOYSA-N
XLogP1.79
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol (CID 106162586) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1nc(Cl)ncc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is WOFKGNPCINWEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3OS/c1-5(7(4-15)16-2)13-8-6(11)3-12-9(10)14-8/h3,5,7,15H,4H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 265.74 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106162586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).