[3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate

C8H10Cl2FN3O3S — CID 137418290

IUPAC[3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate
SMILESCS(=O)(=O)OCC(F)CNc1nc(Cl)ncc1Cl
InChIInChI=1S/C8H10Cl2FN3O3S/c1-18(15,16)17-4-5(11)2-12-7-6(9)3-13-8(10)14-7/h3,5H,2,4H2,1H3,(H,12,13,14)
InChIKeyBKDSYTZSCQBMSM-UHFFFAOYSA-N
MW318.16 g/mol
LogP1.51
Rot. Bonds6

About [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate

[3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate (PubChem CID 137418290) has the molecular formula C8H10Cl2FN3O3S and a molecular weight of 318.16 g/mol. Its IUPAC name is [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate.

Molecular Properties

Compound Name[3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate
PubChem CID137418290
Molecular FormulaC8H10Cl2FN3O3S
Molecular Weight318.16 g/mol
Exact Mass316.98
IUPAC Name[3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate
SMILESCS(=O)(=O)OCC(F)CNc1nc(Cl)ncc1Cl
InChIInChI=1S/C8H10Cl2FN3O3S/c1-18(15,16)17-4-5(11)2-12-7-6(9)3-13-8(10)14-7/h3,5H,2,4H2,1H3,(H,12,13,14)
InChIKeyBKDSYTZSCQBMSM-UHFFFAOYSA-N
XLogP1.51
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate?
The IUPAC name of [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate (CID 137418290) is [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate.
What is the SMILES notation for [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate?
The canonical SMILES for [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate is CS(=O)(=O)OCC(F)CNc1nc(Cl)ncc1Cl.
What is the InChIKey of [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate?
The InChIKey is BKDSYTZSCQBMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2FN3O3S/c1-18(15,16)17-4-5(11)2-12-7-6(9)3-13-8(10)14-7/h3,5H,2,4H2,1H3,(H,12,13,14).
What are the key properties of [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate?
[3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate has a molecular weight of 318.16 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate is sourced from PubChem (CID 137418290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).