4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid

C12H15F2N3O2 — CID 167978338

IUPAC4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(NCCC2CCCC2(F)F)n1
InChIInChI=1S/C12H15F2N3O2/c13-12(14)5-1-2-8(12)3-6-15-9-4-7-16-10(17-9)11(18)19/h4,7-8H,1-3,5-6H2,(H,18,19)(H,15,16,17)
InChIKeyBRRLSFDIVJAYNI-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.41
Rot. Bonds5

About 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid

4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid (PubChem CID 167978338) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid
PubChem CID167978338
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(NCCC2CCCC2(F)F)n1
InChIInChI=1S/C12H15F2N3O2/c13-12(14)5-1-2-8(12)3-6-15-9-4-7-16-10(17-9)11(18)19/h4,7-8H,1-3,5-6H2,(H,18,19)(H,15,16,17)
InChIKeyBRRLSFDIVJAYNI-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid (CID 167978338) is 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid is O=C(O)c1nccc(NCCC2CCCC2(F)F)n1.
What is the InChIKey of 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid?
The InChIKey is BRRLSFDIVJAYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c13-12(14)5-1-2-8(12)3-6-15-9-4-7-16-10(17-9)11(18)19/h4,7-8H,1-3,5-6H2,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid?
4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluorocyclopentyl)ethylamino]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167978338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).