ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate

C12H16F3N3O2 — CID 83178372

IUPACethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCCC(F)(F)F)nc1C
InChIInChI=1S/C12H16F3N3O2/c1-3-20-10(19)9-7-17-11(18-8(9)2)16-6-4-5-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyDZZRCYCCNIOTQB-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate

ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate (PubChem CID 83178372) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
PubChem CID83178372
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nameethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCCC(F)(F)F)nc1C
InChIInChI=1S/C12H16F3N3O2/c1-3-20-10(19)9-7-17-11(18-8(9)2)16-6-4-5-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyDZZRCYCCNIOTQB-UHFFFAOYSA-N
XLogP2.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 4-methyl-2-[[3-oxo-3-(propylamino)propyl]amino]pyrimidine-5-carboxylate
CID 83178473
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
ethyl 4-methyl-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxylate
CID 17121387
ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
CID 157231341
ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
CID 79040244
ethyl 4-methyl-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carboxylate
CID 83179327
ethyl 4-methyl-2-(3-methylsulfinylbutylamino)pyrimidine-5-carboxylate
CID 115967587
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylate
CID 83178869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate (CID 83178372) is ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCCC(F)(F)F)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate?
The InChIKey is DZZRCYCCNIOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-3-20-10(19)9-7-17-11(18-8(9)2)16-6-4-5-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate?
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 83178372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).