methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

C22H26ClF3N4O4 — CID 21018548

IUPACmethyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCOC1CN(C(=O)OC)CC1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O
InChIInChI=1S/C22H26ClF3N4O4/c1-5-30-19(14-8-7-13(9-15(14)23)22(24,25)26)27-12(3)18(20(30)31)28-16-10-29(21(32)33-4)11-17(16)34-6-2/h7-9,16-17,28H,5-6,10-11H2,1-4H3
InChIKeyFWYFPWZVDINLOI-UHFFFAOYSA-N
MW502.92 g/mol
LogP4.18
Rot. Bonds6

About methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (PubChem CID 21018548) has the molecular formula C22H26ClF3N4O4 and a molecular weight of 502.92 g/mol. Its IUPAC name is methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
PubChem CID21018548
Molecular FormulaC22H26ClF3N4O4
Molecular Weight502.92 g/mol
Exact Mass502.16
IUPAC Namemethyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCOC1CN(C(=O)OC)CC1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O
InChIInChI=1S/C22H26ClF3N4O4/c1-5-30-19(14-8-7-13(9-15(14)23)22(24,25)26)27-12(3)18(20(30)31)28-16-10-29(21(32)33-4)11-17(16)34-6-2/h7-9,16-17,28H,5-6,10-11H2,1-4H3
InChIKeyFWYFPWZVDINLOI-UHFFFAOYSA-N
XLogP4.18
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (CID 21018548) is methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is CCOC1CN(C(=O)OC)CC1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O.
What is the InChIKey of methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The InChIKey is FWYFPWZVDINLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O4/c1-5-30-19(14-8-7-13(9-15(14)23)22(24,25)26)27-12(3)18(20(30)31)28-16-10-29(21(32)33-4)11-17(16)34-6-2/h7-9,16-17,28H,5-6,10-11H2,1-4H3.
What are the key properties of methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate has a molecular weight of 502.92 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 21018548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).