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

C12H12F3N3O3 — CID 58168744

IUPAC2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N[C@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)9-6(10(19)20)4-16-11(18-9)17-7-3-5-1-2-8(7)21-5/h4-5,7-8H,1-3H2,(H,19,20)(H,16,17,18)/t5-,7-,8+/m0/s1
InChIKeyWMFFMKVDNGIYBU-APQOSEDMSA-N
MW303.24 g/mol
LogP1.93
Rot. Bonds3

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

2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 58168744) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID58168744
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N[C@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)9-6(10(19)20)4-16-11(18-9)17-7-3-5-1-2-8(7)21-5/h4-5,7-8H,1-3H2,(H,19,20)(H,16,17,18)/t5-,7-,8+/m0/s1
InChIKeyWMFFMKVDNGIYBU-APQOSEDMSA-N
XLogP1.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 58168744) is 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N[C@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F.
What is the InChIKey of 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is WMFFMKVDNGIYBU-APQOSEDMSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)9-6(10(19)20)4-16-11(18-9)17-7-3-5-1-2-8(7)21-5/h4-5,7-8H,1-3H2,(H,19,20)(H,16,17,18)/t5-,7-,8+/m0/s1.
What are the key properties of 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58168744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).