2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C14H16F3N3O3 — CID 58168785

IUPAC2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESC[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)O)c(C(F)(F)F)n1)C2
InChIInChI=1S/C14H16F3N3O3/c1-12-3-4-13(2,23-12)8(5-12)19-11-18-6-7(10(21)22)9(20-11)14(15,16)17/h6,8H,3-5H2,1-2H3,(H,21,22)(H,18,19,20)/t8-,12+,13-/m0/s1
InChIKeyRALWVDDLRKEVFY-CKLFPEKLSA-N
MW331.29 g/mol
LogP2.71
Rot. Bonds3

About 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 58168785) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID58168785
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESC[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)O)c(C(F)(F)F)n1)C2
InChIInChI=1S/C14H16F3N3O3/c1-12-3-4-13(2,23-12)8(5-12)19-11-18-6-7(10(21)22)9(20-11)14(15,16)17/h6,8H,3-5H2,1-2H3,(H,21,22)(H,18,19,20)/t8-,12+,13-/m0/s1
InChIKeyRALWVDDLRKEVFY-CKLFPEKLSA-N
XLogP2.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 58168785) is 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is C[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)O)c(C(F)(F)F)n1)C2.
What is the InChIKey of 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is RALWVDDLRKEVFY-CKLFPEKLSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-12-3-4-13(2,23-12)8(5-12)19-11-18-6-7(10(21)22)9(20-11)14(15,16)17/h6,8H,3-5H2,1-2H3,(H,21,22)(H,18,19,20)/t8-,12+,13-/m0/s1.
What are the key properties of 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58168785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).