3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid

C12H15ClFN3O2 — CID 89401974

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid
SMILESCC1(C(CC(=O)O)Nc2nc(Cl)ncc2F)CCC1
InChIInChI=1S/C12H15ClFN3O2/c1-12(3-2-4-12)8(5-9(18)19)16-10-7(14)6-15-11(13)17-10/h6,8H,2-5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyICFUCNXWORWTKP-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.71
Rot. Bonds5

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid (PubChem CID 89401974) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid
PubChem CID89401974
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid
SMILESCC1(C(CC(=O)O)Nc2nc(Cl)ncc2F)CCC1
InChIInChI=1S/C12H15ClFN3O2/c1-12(3-2-4-12)8(5-9(18)19)16-10-7(14)6-15-11(13)17-10/h6,8H,2-5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyICFUCNXWORWTKP-UHFFFAOYSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid (CID 89401974) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid is CC1(C(CC(=O)O)Nc2nc(Cl)ncc2F)CCC1.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid?
The InChIKey is ICFUCNXWORWTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-12(3-2-4-12)8(5-9(18)19)16-10-7(14)6-15-11(13)17-10/h6,8H,2-5H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoic acid is sourced from PubChem (CID 89401974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).