ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate

C12H14ClF3N4O3 — CID 89284166

IUPACethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(Cl)n1
InChIInChI=1S/C12H14ClF3N4O3/c1-3-23-10(22)7-4-8(20-11(13)19-7)18-6(2)9(21)17-5-12(14,15)16/h4,6H,3,5H2,1-2H3,(H,17,21)(H,18,19,20)/t6-/m0/s1
InChIKeyMDPBIZYUFQCNTN-LURJTMIESA-N
MW354.72 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate

ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate (PubChem CID 89284166) has the molecular formula C12H14ClF3N4O3 and a molecular weight of 354.72 g/mol. Its IUPAC name is ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate
PubChem CID89284166
Molecular FormulaC12H14ClF3N4O3
Molecular Weight354.72 g/mol
Exact Mass354.07
IUPAC Nameethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(Cl)n1
InChIInChI=1S/C12H14ClF3N4O3/c1-3-23-10(22)7-4-8(20-11(13)19-7)18-6(2)9(21)17-5-12(14,15)16/h4,6H,3,5H2,1-2H3,(H,17,21)(H,18,19,20)/t6-/m0/s1
InChIKeyMDPBIZYUFQCNTN-LURJTMIESA-N
XLogP1.79
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate (CID 89284166) is ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate is CCOC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(Cl)n1.
What is the InChIKey of ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate?
The InChIKey is MDPBIZYUFQCNTN-LURJTMIESA-N. The full InChI is InChI=1S/C12H14ClF3N4O3/c1-3-23-10(22)7-4-8(20-11(13)19-7)18-6(2)9(21)17-5-12(14,15)16/h4,6H,3,5H2,1-2H3,(H,17,21)(H,18,19,20)/t6-/m0/s1.
What are the key properties of ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate?
ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate has a molecular weight of 354.72 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 89284166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).