[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate

C20H22F3N3O5 — CID 142196233

IUPAC[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1CCOc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C20H22F3N3O5/c1-4-25(5-2)19(29)31-15-8-9-30-14-7-6-12(10-13(14)15)26-17(27)11-16(20(21,22)23)24(3)18(26)28/h6-7,10-11,15H,4-5,8-9H2,1-3H3
InChIKeyUHZSYIHLCMZCGC-UHFFFAOYSA-N
MW441.41 g/mol
LogP2.86
Rot. Bonds4

About [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate

[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate (PubChem CID 142196233) has the molecular formula C20H22F3N3O5 and a molecular weight of 441.41 g/mol. Its IUPAC name is [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate
PubChem CID142196233
Molecular FormulaC20H22F3N3O5
Molecular Weight441.41 g/mol
Exact Mass441.15
IUPAC Name[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1CCOc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C20H22F3N3O5/c1-4-25(5-2)19(29)31-15-8-9-30-14-7-6-12(10-13(14)15)26-17(27)11-16(20(21,22)23)24(3)18(26)28/h6-7,10-11,15H,4-5,8-9H2,1-3H3
InChIKeyUHZSYIHLCMZCGC-UHFFFAOYSA-N
XLogP2.86
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate?
The IUPAC name of [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate (CID 142196233) is [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate.
What is the SMILES notation for [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate?
The canonical SMILES for [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate is CCN(CC)C(=O)OC1CCOc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate?
The InChIKey is UHZSYIHLCMZCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5/c1-4-25(5-2)19(29)31-15-8-9-30-14-7-6-12(10-13(14)15)26-17(27)11-16(20(21,22)23)24(3)18(26)28/h6-7,10-11,15H,4-5,8-9H2,1-3H3.
What are the key properties of [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate?
[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate has a molecular weight of 441.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydro-2H-chromen-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 142196233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).