4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine

C9H11ClFN3S — CID 79075693

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine
SMILESCC1CSCCN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H11ClFN3S/c1-6-5-15-3-2-14(6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5H2,1H3
InChIKeyBZFCYZMBCBBYQB-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.21
Rot. Bonds1

About 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine

4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine (PubChem CID 79075693) has the molecular formula C9H11ClFN3S and a molecular weight of 247.73 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine
PubChem CID79075693
Molecular FormulaC9H11ClFN3S
Molecular Weight247.73 g/mol
Exact Mass247.03
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine
SMILESCC1CSCCN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H11ClFN3S/c1-6-5-15-3-2-14(6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5H2,1H3
InChIKeyBZFCYZMBCBBYQB-UHFFFAOYSA-N
XLogP2.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine (CID 79075693) is 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine is CC1CSCCN1c1nc(Cl)ncc1F.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine?
The InChIKey is BZFCYZMBCBBYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3S/c1-6-5-15-3-2-14(6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5H2,1H3.
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine?
4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine has a molecular weight of 247.73 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine is sourced from PubChem (CID 79075693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).