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

C12H17ClFN3O2S — CID 89401957

IUPAC2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid
SMILESCC(C)(C)C(CSCC(=O)O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H17ClFN3O2S/c1-12(2,3)8(5-20-6-9(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)
InChIKeyCCWXIQIHMIXNDC-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.91
Rot. Bonds6

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

2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid (PubChem CID 89401957) has the molecular formula C12H17ClFN3O2S and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid
PubChem CID89401957
Molecular FormulaC12H17ClFN3O2S
Molecular Weight321.81 g/mol
Exact Mass321.07
IUPAC Name2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid
SMILESCC(C)(C)C(CSCC(=O)O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H17ClFN3O2S/c1-12(2,3)8(5-20-6-9(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)
InChIKeyCCWXIQIHMIXNDC-UHFFFAOYSA-N
XLogP2.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid (CID 89401957) is 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid is CC(C)(C)C(CSCC(=O)O)Nc1nc(Cl)ncc1F.
What is the InChIKey of 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid?
The InChIKey is CCWXIQIHMIXNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O2S/c1-12(2,3)8(5-20-6-9(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]sulfanylacetic acid?
2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid has a molecular weight of 321.81 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetic acid is sourced from PubChem (CID 89401957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).