[1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

C25H27F3N6O5 — CID 175337681

IUPAC[1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCCOc1cc(-c2ncc(NC(=O)Nc3ccc(CC(C)(C)OC(N)=O)c(C(F)(F)F)c3)c(C)n2)c[nH]c1=O
InChIInChI=1S/C25H27F3N6O5/c1-5-38-19-8-15(11-31-21(19)35)20-30-12-18(13(2)32-20)34-23(37)33-16-7-6-14(17(9-16)25(26,27)28)10-24(3,4)39-22(29)36/h6-9,11-12H,5,10H2,1-4H3,(H2,29,36)(H,31,35)(H2,33,34,37)
InChIKeyOAOLCUCXPLJTBC-UHFFFAOYSA-N
MW548.52 g/mol
LogP4.62
Rot. Bonds8

About [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

[1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 175337681) has the molecular formula C25H27F3N6O5 and a molecular weight of 548.52 g/mol. Its IUPAC name is [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID175337681
Molecular FormulaC25H27F3N6O5
Molecular Weight548.52 g/mol
Exact Mass548.20
IUPAC Name[1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCCOc1cc(-c2ncc(NC(=O)Nc3ccc(CC(C)(C)OC(N)=O)c(C(F)(F)F)c3)c(C)n2)c[nH]c1=O
InChIInChI=1S/C25H27F3N6O5/c1-5-38-19-8-15(11-31-21(19)35)20-30-12-18(13(2)32-20)34-23(37)33-16-7-6-14(17(9-16)25(26,27)28)10-24(3,4)39-22(29)36/h6-9,11-12H,5,10H2,1-4H3,(H2,29,36)(H,31,35)(H2,33,34,37)
InChIKeyOAOLCUCXPLJTBC-UHFFFAOYSA-N
XLogP4.62
TPSA161.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 175337681) is [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CCOc1cc(-c2ncc(NC(=O)Nc3ccc(CC(C)(C)OC(N)=O)c(C(F)(F)F)c3)c(C)n2)c[nH]c1=O.
What is the InChIKey of [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is OAOLCUCXPLJTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O5/c1-5-38-19-8-15(11-31-21(19)35)20-30-12-18(13(2)32-20)34-23(37)33-16-7-6-14(17(9-16)25(26,27)28)10-24(3,4)39-22(29)36/h6-9,11-12H,5,10H2,1-4H3,(H2,29,36)(H,31,35)(H2,33,34,37).
What are the key properties of [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 548.52 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 175337681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).