6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione

C20H20BrN3O3 — CID 90036621

IUPAC6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione
SMILESCC(Cc1ccccc1)n1nc(Br)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C20H20BrN3O3/c1-15(12-16-8-4-2-5-9-16)24-20(26)23(19(25)18(21)22-24)14-27-13-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3
InChIKeyGOYPHIQXYQLBFD-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.15
Rot. Bonds7

About 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione

6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione (PubChem CID 90036621) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione
PubChem CID90036621
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione
SMILESCC(Cc1ccccc1)n1nc(Br)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C20H20BrN3O3/c1-15(12-16-8-4-2-5-9-16)24-20(26)23(19(25)18(21)22-24)14-27-13-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3
InChIKeyGOYPHIQXYQLBFD-UHFFFAOYSA-N
XLogP3.15
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-benzyl-5-ethyl-1,3-bis(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 142656493
4,5-dibromo-2-chloro-1-(phenylmethoxymethyl)imidazole
CID 25215098
1-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one
CID 102940740
6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione
CID 90036357
6-benzyl-3-phenacyl-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 10600839
5-fluoro-3-(phenylmethoxymethyl)-1H-pyrimidine-2,4-dione
CID 139330532
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
ethyl 2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]acetate
CID 18415006
4-bromo-5-(1,3-dioxolan-2-yl)-2-ethyl-1-(phenylmethoxymethyl)imidazole
CID 18669041
3-(phenylmethoxymethyl)-1-propylpyrimidine-2,4-dione
CID 102940695
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
3-(phenylmethoxymethyl)-1H-quinazoline-2,4-dione
CID 139951410

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione (CID 90036621) is 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione is CC(Cc1ccccc1)n1nc(Br)c(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione?
The InChIKey is GOYPHIQXYQLBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-15(12-16-8-4-2-5-9-16)24-20(26)23(19(25)18(21)22-24)14-27-13-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3.
What are the key properties of 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione?
6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione has a molecular weight of 430.30 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(phenylmethoxymethyl)-2-(1-phenylpropan-2-yl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90036621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).