1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C23H24N6O3 — CID 121367371

IUPAC1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2nccc(C)n2)cc1C
InChIInChI=1S/C23H24N6O3/c1-5-31-21-8-6-7-19(29-23(30)28(4)26-27-29)18(21)14-32-20-10-9-17(13-15(20)2)22-24-12-11-16(3)25-22/h6-13H,5,14H2,1-4H3
InChIKeyDPSAPTMUYPAXFU-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.02
Rot. Bonds7

About 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121367371) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID121367371
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2nccc(C)n2)cc1C
InChIInChI=1S/C23H24N6O3/c1-5-31-21-8-6-7-19(29-23(30)28(4)26-27-29)18(21)14-32-20-10-9-17(13-15(20)2)22-24-12-11-16(3)25-22/h6-13H,5,14H2,1-4H3
InChIKeyDPSAPTMUYPAXFU-UHFFFAOYSA-N
XLogP3.02
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367382
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236635
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118300665
1-[3-ethoxy-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707195
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-[3-chloro-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236540

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 121367371) is 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2nccc(C)n2)cc1C.
What is the InChIKey of 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is DPSAPTMUYPAXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-5-31-21-8-6-7-19(29-23(30)28(4)26-27-29)18(21)14-32-20-10-9-17(13-15(20)2)22-24-12-11-16(3)25-22/h6-13H,5,14H2,1-4H3.
What are the key properties of 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 432.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121367371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).