2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine

C9H12FN3S — CID 123968555

IUPAC2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine
SMILESCSc1ccnc(N2CCC(F)C2)n1
InChIInChI=1S/C9H12FN3S/c1-14-8-2-4-11-9(12-8)13-5-3-7(10)6-13/h2,4,7H,3,5-6H2,1H3
InChIKeyRHPJEQXXCYCYEW-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.75
Rot. Bonds2

About 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine

2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine (PubChem CID 123968555) has the molecular formula C9H12FN3S and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine
PubChem CID123968555
Molecular FormulaC9H12FN3S
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Name2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine
SMILESCSc1ccnc(N2CCC(F)C2)n1
InChIInChI=1S/C9H12FN3S/c1-14-8-2-4-11-9(12-8)13-5-3-7(10)6-13/h2,4,7H,3,5-6H2,1H3
InChIKeyRHPJEQXXCYCYEW-UHFFFAOYSA-N
XLogP1.75
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine (CID 123968555) is 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine is CSc1ccnc(N2CCC(F)C2)n1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine?
The InChIKey is RHPJEQXXCYCYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3S/c1-14-8-2-4-11-9(12-8)13-5-3-7(10)6-13/h2,4,7H,3,5-6H2,1H3.
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine?
2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine has a molecular weight of 213.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)-4-methylsulfanylpyrimidine is sourced from PubChem (CID 123968555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).