5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

C12H16F3N3O2 — CID 62087770

IUPAC5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCCN(CC(F)(F)F)c1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C12H16F3N3O2/c1-4-18(6-12(13,14)15)8-5-16-10(7(2)3)17-9(8)11(19)20/h5,7H,4,6H2,1-3H3,(H,19,20)
InChIKeyNQYDJXNWMYAWLA-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.69
Rot. Bonds5

About 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid

5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62087770) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62087770
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCCN(CC(F)(F)F)c1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C12H16F3N3O2/c1-4-18(6-12(13,14)15)8-5-16-10(7(2)3)17-9(8)11(19)20/h5,7H,4,6H2,1-3H3,(H,19,20)
InChIKeyNQYDJXNWMYAWLA-UHFFFAOYSA-N
XLogP2.69
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(dimethylamino)propyl-ethylamino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 102993982
5-[ethyl(propan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62087221
5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62088482
5-[benzyl(methyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62083995
5-chloro-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 62016557
5-(ethylamino)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 62179329
5-(butan-2-ylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086111
5-[butyl(cyclopropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086334
[5-[methyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62088137
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
2-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-4-carboxylic acid
CID 107553694
5-(2-methylpentan-3-ylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63537840

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62087770) is 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is CCN(CC(F)(F)F)c1cnc(C(C)C)nc1C(=O)O.
What is the InChIKey of 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is NQYDJXNWMYAWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-4-18(6-12(13,14)15)8-5-16-10(7(2)3)17-9(8)11(19)20/h5,7H,4,6H2,1-3H3,(H,19,20).
What are the key properties of 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62087770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).