6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide

C23H18ClN7O4 — CID 163643250

IUPAC6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide
SMILESC=NC(=O)c1ccc(Oc2ccc(Nc3nc(=O)n(C)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1
InChIInChI=1S/C23H18ClN7O4/c1-25-20(32)18-11-12-19(29-28-18)35-17-9-7-16(8-10-17)26-21-27-22(33)30(2)23(34)31(21)13-14-3-5-15(24)6-4-14/h3-12H,1,13H2,2H3,(H,26,27,33)
InChIKeyIGCHCVQBWPCHLS-UHFFFAOYSA-N
MW491.90 g/mol
LogP2.81
Rot. Bonds7

About 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide

6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide (PubChem CID 163643250) has the molecular formula C23H18ClN7O4 and a molecular weight of 491.90 g/mol. Its IUPAC name is 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide
PubChem CID163643250
Molecular FormulaC23H18ClN7O4
Molecular Weight491.90 g/mol
Exact Mass491.11
IUPAC Name6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide
SMILESC=NC(=O)c1ccc(Oc2ccc(Nc3nc(=O)n(C)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1
InChIInChI=1S/C23H18ClN7O4/c1-25-20(32)18-11-12-19(29-28-18)35-17-9-7-16(8-10-17)26-21-27-22(33)30(2)23(34)31(21)13-14-3-5-15(24)6-4-14/h3-12H,1,13H2,2H3,(H,26,27,33)
InChIKeyIGCHCVQBWPCHLS-UHFFFAOYSA-N
XLogP2.81
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
CID 130278368
6-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid
CID 130278244
methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 121295672
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid
CID 121372575
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide
CID 121372586
3-methyl-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 130320492
6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid
CID 118945626
methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 121295674
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanamide
CID 118945701
methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylate
CID 130278430
3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295398
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide (CID 163643250) is 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide is C=NC(=O)c1ccc(Oc2ccc(Nc3nc(=O)n(C)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1.
What is the InChIKey of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide?
The InChIKey is IGCHCVQBWPCHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O4/c1-25-20(32)18-11-12-19(29-28-18)35-17-9-7-16(8-10-17)26-21-27-22(33)30(2)23(34)31(21)13-14-3-5-15(24)6-4-14/h3-12H,1,13H2,2H3,(H,26,27,33).
What are the key properties of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide?
6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide has a molecular weight of 491.90 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide is sourced from PubChem (CID 163643250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).