2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate

C29H36ClN5O4 — CID 156644758

IUPAC2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate
SMILESCC(C)(C)C.CCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(/N=C(\OC)C(C)C)c(C)c1
InChIInChI=1S/C24H24ClN5O4.C5H12/c1-6-15-10-16(30-24(32)28-22(31)20(12-26)29-30)11-18(25)21(15)34-17-7-8-19(14(4)9-17)27-23(33-5)13(2)3;1-5(2,3)4/h7-11,13H,6H2,1-5H3,(H,28,31,32);1-4H3/b27-23-;
InChIKeyGRHHGMAPYAPFEU-FRWNMSGJSA-N
MW554.09 g/mol
LogP6.49
Rot. Bonds6

About 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate

2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate (PubChem CID 156644758) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate.

Molecular Properties

Compound Name2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate
PubChem CID156644758
Molecular FormulaC29H36ClN5O4
Molecular Weight554.09 g/mol
Exact Mass553.25
IUPAC Name2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate
SMILESCC(C)(C)C.CCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(/N=C(\OC)C(C)C)c(C)c1
InChIInChI=1S/C24H24ClN5O4.C5H12/c1-6-15-10-16(30-24(32)28-22(31)20(12-26)29-30)11-18(25)21(15)34-17-7-8-19(14(4)9-17)27-23(33-5)13(2)3;1-5(2,3)4/h7-11,13H,6H2,1-5H3,(H,28,31,32);1-4H3/b27-23-;
InChIKeyGRHHGMAPYAPFEU-FRWNMSGJSA-N
XLogP6.49
TPSA122.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 156644655
2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164913289
2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 155720273
2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 156644703
2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 155720432
2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169281432
2-[3,5-dichloro-4-[[2-(2-ethoxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170047071
2-[3,5-dichloro-4-[[6-oxo-1-(1,1,3-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 175460483
2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium
CID 164942915
2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;1-ethyl-2-propylbenzene
CID 155720420
2-[3,5-dichloro-4-[(5-oxo-2-propan-2-yl-1H-pyrazol-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162212538
2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate?
The IUPAC name of 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate (CID 156644758) is 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate.
What is the SMILES notation for 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate?
The canonical SMILES for 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate is CC(C)(C)C.CCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(/N=C(\OC)C(C)C)c(C)c1.
What is the InChIKey of 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate?
The InChIKey is GRHHGMAPYAPFEU-FRWNMSGJSA-N. The full InChI is InChI=1S/C24H24ClN5O4.C5H12/c1-6-15-10-16(30-24(32)28-22(31)20(12-26)29-30)11-18(25)21(15)34-17-7-8-19(14(4)9-17)27-23(33-5)13(2)3;1-5(2,3)4/h7-11,13H,6H2,1-5H3,(H,28,31,32);1-4H3/b27-23-;.
What are the key properties of 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate?
2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate has a molecular weight of 554.09 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate is sourced from PubChem (CID 156644758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).