3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine

C9H10Cl2IN3S — CID 103595131

IUPAC3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine
SMILESCN1CCSCC1c1nc(Cl)c(I)c(Cl)n1
InChIInChI=1S/C9H10Cl2IN3S/c1-15-2-3-16-4-5(15)9-13-7(10)6(12)8(11)14-9/h5H,2-4H2,1H3
InChIKeyVBFBITBGGXDESP-UHFFFAOYSA-N
MW390.08 g/mol
LogP3.11
Rot. Bonds1

About 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine

3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine (PubChem CID 103595131) has the molecular formula C9H10Cl2IN3S and a molecular weight of 390.08 g/mol. Its IUPAC name is 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine.

Molecular Properties

Compound Name3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine
PubChem CID103595131
Molecular FormulaC9H10Cl2IN3S
Molecular Weight390.08 g/mol
Exact Mass388.90
IUPAC Name3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine
SMILESCN1CCSCC1c1nc(Cl)c(I)c(Cl)n1
InChIInChI=1S/C9H10Cl2IN3S/c1-15-2-3-16-4-5(15)9-13-7(10)6(12)8(11)14-9/h5H,2-4H2,1H3
InChIKeyVBFBITBGGXDESP-UHFFFAOYSA-N
XLogP3.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.08
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine?
The IUPAC name of 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine (CID 103595131) is 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine.
What is the SMILES notation for 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine?
The canonical SMILES for 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine is CN1CCSCC1c1nc(Cl)c(I)c(Cl)n1.
What is the InChIKey of 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine?
The InChIKey is VBFBITBGGXDESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2IN3S/c1-15-2-3-16-4-5(15)9-13-7(10)6(12)8(11)14-9/h5H,2-4H2,1H3.
What are the key properties of 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine?
3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine has a molecular weight of 390.08 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine is sourced from PubChem (CID 103595131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).