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

C12H17ClFN3O4S — CID 89402011

IUPAC2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid
SMILESCC(C)(C)C(CS(=O)(=O)CC(=O)O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H17ClFN3O4S/c1-12(2,3)8(5-22(20,21)6-9(18)19)16-10-7(14)4-15-11(13)17-10/h4,8H,5-6H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyBBHAXDWNMOBJGL-UHFFFAOYSA-N
MW353.80 g/mol
LogP1.60
Rot. Bonds6

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

2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid (PubChem CID 89402011) has the molecular formula C12H17ClFN3O4S and a molecular weight of 353.80 g/mol. Its IUPAC name is 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid
PubChem CID89402011
Molecular FormulaC12H17ClFN3O4S
Molecular Weight353.80 g/mol
Exact Mass353.06
IUPAC Name2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid
SMILESCC(C)(C)C(CS(=O)(=O)CC(=O)O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H17ClFN3O4S/c1-12(2,3)8(5-22(20,21)6-9(18)19)16-10-7(14)4-15-11(13)17-10/h4,8H,5-6H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyBBHAXDWNMOBJGL-UHFFFAOYSA-N
XLogP1.60
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid?
The IUPAC name of 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid (CID 89402011) is 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid?
The canonical SMILES for 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid is CC(C)(C)C(CS(=O)(=O)CC(=O)O)Nc1nc(Cl)ncc1F.
What is the InChIKey of 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid?
The InChIKey is BBHAXDWNMOBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O4S/c1-12(2,3)8(5-22(20,21)6-9(18)19)16-10-7(14)4-15-11(13)17-10/h4,8H,5-6H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid?
2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid has a molecular weight of 353.80 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetic acid is sourced from PubChem (CID 89402011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).