ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate

C13H10F3N3O2 — CID 116646931

IUPACethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(F)c(F)c(F)c2)nc1N
InChIInChI=1S/C13H10F3N3O2/c1-2-21-13(20)7-5-18-12(19-11(7)17)6-3-8(14)10(16)9(15)4-6/h3-5H,2H2,1H3,(H2,17,18,19)
InChIKeyCUGSMKMGMWADRP-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.32
Rot. Bonds3

About ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate (PubChem CID 116646931) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate
PubChem CID116646931
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Nameethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(F)c(F)c(F)c2)nc1N
InChIInChI=1S/C13H10F3N3O2/c1-2-21-13(20)7-5-18-12(19-11(7)17)6-3-8(14)10(16)9(15)4-6/h3-5H,2H2,1H3,(H2,17,18,19)
InChIKeyCUGSMKMGMWADRP-UHFFFAOYSA-N
XLogP2.32
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate
CID 114331281
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426
ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
ethyl 4-amino-2-(2-methoxy-4-methylphenyl)pyrimidine-5-carboxylate
CID 106793658
ethyl 4-amino-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate
CID 116646861
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 102972874
ethyl 4-amino-2-(dimethylamino)pyrimidine-5-carboxylate
CID 71220661
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
ethyl 4-amino-2-(ethoxymethyl)pyrimidine-5-carboxylate
CID 116646813
ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
CID 62809200
ethyl 4-fluoro-6-iodopyridine-3-carboxylate
CID 131189599

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate (CID 116646931) is ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(F)c(F)c(F)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate?
The InChIKey is CUGSMKMGMWADRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-2-21-13(20)7-5-18-12(19-11(7)17)6-3-8(14)10(16)9(15)4-6/h3-5H,2H2,1H3,(H2,17,18,19).
What are the key properties of ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate has a molecular weight of 297.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116646931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).