2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine

C9H11ClFN3S — CID 80585897

IUPAC2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCC1CCCS1
InChIInChI=1S/C9H11ClFN3S/c10-9-13-5-7(11)8(14-9)12-4-6-2-1-3-15-6/h5-6H,1-4H2,(H,12,13,14)
InChIKeyDRXWONLAYVVDEX-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.58
Rot. Bonds3

About 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine

2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine (PubChem CID 80585897) has the molecular formula C9H11ClFN3S and a molecular weight of 247.73 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine
PubChem CID80585897
Molecular FormulaC9H11ClFN3S
Molecular Weight247.73 g/mol
Exact Mass247.03
IUPAC Name2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCC1CCCS1
InChIInChI=1S/C9H11ClFN3S/c10-9-13-5-7(11)8(14-9)12-4-6-2-1-3-15-6/h5-6H,1-4H2,(H,12,13,14)
InChIKeyDRXWONLAYVVDEX-UHFFFAOYSA-N
XLogP2.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine (CID 80585897) is 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine is Fc1cnc(Cl)nc1NCC1CCCS1.
What is the InChIKey of 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is DRXWONLAYVVDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3S/c10-9-13-5-7(11)8(14-9)12-4-6-2-1-3-15-6/h5-6H,1-4H2,(H,12,13,14).
What are the key properties of 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine?
2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 247.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(thiolan-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 80585897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).