[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate

C11H17ClFN3O3S — CID 89401882

IUPAC[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate
SMILESCC(C)(C)C(COS(C)(=O)=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H17ClFN3O3S/c1-11(2,3)8(6-19-20(4,17)18)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16)
InChIKeyBGUYNPATMDNWCR-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.07
Rot. Bonds5

About [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate

[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate (PubChem CID 89401882) has the molecular formula C11H17ClFN3O3S and a molecular weight of 325.79 g/mol. Its IUPAC name is [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate
PubChem CID89401882
Molecular FormulaC11H17ClFN3O3S
Molecular Weight325.79 g/mol
Exact Mass325.07
IUPAC Name[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate
SMILESCC(C)(C)C(COS(C)(=O)=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H17ClFN3O3S/c1-11(2,3)8(6-19-20(4,17)18)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16)
InChIKeyBGUYNPATMDNWCR-UHFFFAOYSA-N
XLogP2.07
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.07
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 [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate?
The IUPAC name of [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate (CID 89401882) is [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate.
What is the SMILES notation for [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate?
The canonical SMILES for [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate is CC(C)(C)C(COS(C)(=O)=O)Nc1nc(Cl)ncc1F.
What is the InChIKey of [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate?
The InChIKey is BGUYNPATMDNWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN3O3S/c1-11(2,3)8(6-19-20(4,17)18)15-9-7(13)5-14-10(12)16-9/h5,8H,6H2,1-4H3,(H,14,15,16).
What are the key properties of [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate?
[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate has a molecular weight of 325.79 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate is sourced from PubChem (CID 89401882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).