2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate

C12H12F3N3O5 — CID 4247701

IUPAC2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
SMILESCOc1cc(NC(=O)C=CC(=O)OCC(F)(F)F)nc(OC)n1
InChIInChI=1S/C12H12F3N3O5/c1-21-9-5-7(17-11(18-9)22-2)16-8(19)3-4-10(20)23-6-12(13,14)15/h3-5H,6H2,1-2H3,(H,16,17,18,19)
InChIKeyUUNAKKSKLFFHSE-UHFFFAOYSA-N
MW335.24 g/mol
LogP1.09
Rot. Bonds6

About 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate

2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate (PubChem CID 4247701) has the molecular formula C12H12F3N3O5 and a molecular weight of 335.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
PubChem CID4247701
Molecular FormulaC12H12F3N3O5
Molecular Weight335.24 g/mol
Exact Mass335.07
IUPAC Name2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
SMILESCOc1cc(NC(=O)C=CC(=O)OCC(F)(F)F)nc(OC)n1
InChIInChI=1S/C12H12F3N3O5/c1-21-9-5-7(17-11(18-9)22-2)16-8(19)3-4-10(20)23-6-12(13,14)15/h3-5H,6H2,1-2H3,(H,16,17,18,19)
InChIKeyUUNAKKSKLFFHSE-UHFFFAOYSA-N
XLogP1.09
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

Prop-2-en-1-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 658466
Acetic acid, ((6-methoxy-2-methyl-4-pyrimidinyl)amino)oxo-, ethyl ester
CID 3058449
Acetic acid, ((2,6-dimethoxy-4-pyrimidinyl)amino)oxo-, ethyl ester
CID 3058457
4,4,5,5,5-Pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 3122103
2,4-Bis(acrylamido)-6-ethoxypyrimidine
CID 11311550
2,2,2-Trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 3297897
ethyl (Z)-4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate
CID 156409446
ethyl (E)-4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate
CID 156409448
Ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate
CID 156746970
N-(2,6-dimethoxy-4-pyrimidinyl)acetamide
CID 685548
methyl N-(2,6-dimethoxypyrimidin-4-yl)carbamate
CID 102191520
2,2,2-trifluoroethyl (Z)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 1752060

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate (CID 4247701) is 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate is COc1cc(NC(=O)C=CC(=O)OCC(F)(F)F)nc(OC)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate?
The InChIKey is UUNAKKSKLFFHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O5/c1-21-9-5-7(17-11(18-9)22-2)16-8(19)3-4-10(20)23-6-12(13,14)15/h3-5H,6H2,1-2H3,(H,16,17,18,19).
What are the key properties of 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate?
2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate has a molecular weight of 335.24 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4247701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).