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

C9H11Cl2F2N3O3S — CID 137408010

IUPAC[3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(Nc1nc(Cl)ncc1Cl)C(F)F
InChIInChI=1S/C9H11Cl2F2N3O3S/c1-20(17,18)19-3-2-6(7(12)13)15-8-5(10)4-14-9(11)16-8/h4,6-7H,2-3H2,1H3,(H,14,15,16)
InChIKeyVDZGWBUYMITWTC-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.20
Rot. Bonds7

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

[3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate (PubChem CID 137408010) has the molecular formula C9H11Cl2F2N3O3S and a molecular weight of 350.17 g/mol. Its IUPAC name is [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate.

Molecular Properties

Compound Name[3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate
PubChem CID137408010
Molecular FormulaC9H11Cl2F2N3O3S
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name[3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(Nc1nc(Cl)ncc1Cl)C(F)F
InChIInChI=1S/C9H11Cl2F2N3O3S/c1-20(17,18)19-3-2-6(7(12)13)15-8-5(10)4-14-9(11)16-8/h4,6-7H,2-3H2,1H3,(H,14,15,16)
InChIKeyVDZGWBUYMITWTC-UHFFFAOYSA-N
XLogP2.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.20
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]-4,4-difluorobutyl] methanesulfonate?
The IUPAC name of [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate (CID 137408010) is [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate.
What is the SMILES notation for [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate?
The canonical SMILES for [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate is CS(=O)(=O)OCCC(Nc1nc(Cl)ncc1Cl)C(F)F.
What is the InChIKey of [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate?
The InChIKey is VDZGWBUYMITWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2F2N3O3S/c1-20(17,18)19-3-2-6(7(12)13)15-8-5(10)4-14-9(11)16-8/h4,6-7H,2-3H2,1H3,(H,14,15,16).
What are the key properties of [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate?
[3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate has a molecular weight of 350.17 g/mol, XLogP of 2.20, 7 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]-4,4-difluorobutyl] methanesulfonate is sourced from PubChem (CID 137408010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).