methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate

C10H12F3N3O3 — CID 103151372

IUPACmethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCOCC(F)(F)F)nc1N
InChIInChI=1S/C10H12F3N3O3/c1-18-9(17)6-4-15-7(16-8(6)14)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,15,16)
InChIKeyKQHDWRFNDJJOMH-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.97
Rot. Bonds5

About methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate

methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate (PubChem CID 103151372) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
PubChem CID103151372
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Namemethyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCOCC(F)(F)F)nc1N
InChIInChI=1S/C10H12F3N3O3/c1-18-9(17)6-4-15-7(16-8(6)14)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,15,16)
InChIKeyKQHDWRFNDJJOMH-UHFFFAOYSA-N
XLogP0.97
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
CID 222666
Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Amino-2-methylpyrimidine-5-carboxylic acid
CID 345536
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
Ethyl 5-pyrimidinecarboxylate
CID 4223810
Ethyl 2,4-diaminopyrimidine-5-carboxylate
CID 222669
Ethyl 2-aminopyrimidine-5-carboxylate
CID 295889
Methyl pyrimidine-5-carboxylate
CID 253902
Ethyl 4-amino-2-(aziridin-1-yl)pyrimidine-5-carboxylate
CID 248642
4-Amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 3142724
AP-1/NF-kappaB activation inhibitor 1
CID 44289488
Methyl 2-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]acetate
CID 939519

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate (CID 103151372) is methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate is COC(=O)c1cnc(CCOCC(F)(F)F)nc1N.
What is the InChIKey of methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The InChIKey is KQHDWRFNDJJOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-18-9(17)6-4-15-7(16-8(6)14)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H2,14,15,16).
What are the key properties of methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate?
methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate has a molecular weight of 279.22 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 103151372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).