2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C14H18F3N3O2 — CID 134839213

IUPAC2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC[C@@H]1CCCC[C@H]1Nc1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O2/c1-2-8-5-3-4-6-10(8)19-13-18-7-9(12(21)22)11(20-13)14(15,16)17/h7-8,10H,2-6H2,1H3,(H,21,22)(H,18,19,20)/t8-,10-/m1/s1
InChIKeyWBJNVTMXANWWOE-PSASIEDQSA-N
MW317.31 g/mol
LogP3.57
Rot. Bonds4

About 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 134839213) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID134839213
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC[C@@H]1CCCC[C@H]1Nc1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O2/c1-2-8-5-3-4-6-10(8)19-13-18-7-9(12(21)22)11(20-13)14(15,16)17/h7-8,10H,2-6H2,1H3,(H,21,22)(H,18,19,20)/t8-,10-/m1/s1
InChIKeyWBJNVTMXANWWOE-PSASIEDQSA-N
XLogP3.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 134839213) is 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC[C@@H]1CCCC[C@H]1Nc1ncc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is WBJNVTMXANWWOE-PSASIEDQSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-2-8-5-3-4-6-10(8)19-13-18-7-9(12(21)22)11(20-13)14(15,16)17/h7-8,10H,2-6H2,1H3,(H,21,22)(H,18,19,20)/t8-,10-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134839213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).