1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C50H51N11O4 — CID 160686475

IUPAC1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cncc(C3CC3)c2)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O.Cc1cc(-c2ncc(C3CC3)cn2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C26H27N5O2.C24H24N6O2/c1-16-6-5-7-24(31-26(32)30(4)28-29-31)23(16)15-33-25-11-17(2)22(10-18(25)3)21-12-20(13-27-14-21)19-8-9-19;1-15-5-4-6-21(30-24(31)29(3)27-28-30)20(15)14-32-22-10-9-18(11-16(22)2)23-25-12-19(13-26-23)17-7-8-17/h5-7,10-14,19H,8-9,15H2,1-4H3;4-6,9-13,17H,7-8,14H2,1-3H3
InChIKeyROVDUVOZCCWAJS-UHFFFAOYSA-N
MW870.03 g/mol
LogP7.91
Rot. Bonds12

About 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 160686475) has the molecular formula C50H51N11O4 and a molecular weight of 870.03 g/mol. Its IUPAC name is 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID160686475
Molecular FormulaC50H51N11O4
Molecular Weight870.03 g/mol
Exact Mass869.41
IUPAC Name1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cncc(C3CC3)c2)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O.Cc1cc(-c2ncc(C3CC3)cn2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C26H27N5O2.C24H24N6O2/c1-16-6-5-7-24(31-26(32)30(4)28-29-31)23(16)15-33-25-11-17(2)22(10-18(25)3)21-12-20(13-27-14-21)19-8-9-19;1-15-5-4-6-21(30-24(31)29(3)27-28-30)20(15)14-32-22-10-9-18(11-16(22)2)23-25-12-19(13-26-23)17-7-8-17/h5-7,10-14,19H,8-9,15H2,1-4H3;4-6,9-13,17H,7-8,14H2,1-3H3
InChIKeyROVDUVOZCCWAJS-UHFFFAOYSA-N
XLogP7.91
TPSA162.55 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.03
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one with MolForge

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Related Compounds

1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367388
1-[3-cyclopropyl-2-[[2-methyl-4-(3-methyl-2-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367342
1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121449841
5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile
CID 121382570
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
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-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122413878
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[2-[[5-(4-chlorophenyl)-2-fluorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965545

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 160686475) is 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2cncc(C3CC3)c2)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O.Cc1cc(-c2ncc(C3CC3)cn2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is ROVDUVOZCCWAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.C24H24N6O2/c1-16-6-5-7-24(31-26(32)30(4)28-29-31)23(16)15-33-25-11-17(2)22(10-18(25)3)21-12-20(13-27-14-21)19-8-9-19;1-15-5-4-6-21(30-24(31)29(3)27-28-30)20(15)14-32-22-10-9-18(11-16(22)2)23-25-12-19(13-26-23)17-7-8-17/h5-7,10-14,19H,8-9,15H2,1-4H3;4-6,9-13,17H,7-8,14H2,1-3H3.
What are the key properties of 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 870.03 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(5-cyclopropyl-3-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-cyclopropylpyrimidin-2-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 160686475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).