3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde

C22H25F3N6O2 — CID 162363939

IUPAC3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde
SMILESCC(C)c1nn(CC=O)c(=O)c2ccc(C(F)(F)F)cc12.[H]/N=C/c1ccc(NC)nc1NC
InChIInChI=1S/C14H13F3N2O2.C8H12N4/c1-8(2)12-11-7-9(14(15,16)17)3-4-10(11)13(21)19(18-12)5-6-20;1-10-7-4-3-6(5-9)8(11-2)12-7/h3-4,6-8H,5H2,1-2H3;3-5,9H,1-2H3,(H2,10,11,12)/b;9-5+
InChIKeyUSYAQYKAKFLFDO-DTDKZNDQSA-N
MW462.48 g/mol
LogP3.90
Rot. Bonds6

About 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde

3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde (PubChem CID 162363939) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde.

Molecular Properties

Compound Name3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde
PubChem CID162363939
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde
SMILESCC(C)c1nn(CC=O)c(=O)c2ccc(C(F)(F)F)cc12.[H]/N=C/c1ccc(NC)nc1NC
InChIInChI=1S/C14H13F3N2O2.C8H12N4/c1-8(2)12-11-7-9(14(15,16)17)3-4-10(11)13(21)19(18-12)5-6-20;1-10-7-4-3-6(5-9)8(11-2)12-7/h3-4,6-8H,5H2,1-2H3;3-5,9H,1-2H3,(H2,10,11,12)/b;9-5+
InChIKeyUSYAQYKAKFLFDO-DTDKZNDQSA-N
XLogP3.90
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1-oxo-4-phenylphthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 1125223
4-[[4-[2-Fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653546
4-[[4-[2-Fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653863
3-[(Naphthalene-2-carbonyl)-hydrazono]-N-pyridin-2-yl-butyramide
CID 9595095
2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-(pyridin-2-yl)acetamide
CID 702831
N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide
CID 146653862
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162731806
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162732110
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 46417162
2-methyl-N-(7-oxo-8H-1,8-naphthyridin-2-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 24803559
4-[6-(Cyclohexylmethylamino)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 44546809
N-(cyclohexylmethyl)-4-[6-(cyclohexylmethylamino)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 44546811

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde?
The IUPAC name of 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde (CID 162363939) is 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde.
What is the SMILES notation for 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde?
The canonical SMILES for 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde is CC(C)c1nn(CC=O)c(=O)c2ccc(C(F)(F)F)cc12.[H]/N=C/c1ccc(NC)nc1NC.
What is the InChIKey of 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde?
The InChIKey is USYAQYKAKFLFDO-DTDKZNDQSA-N. The full InChI is InChI=1S/C14H13F3N2O2.C8H12N4/c1-8(2)12-11-7-9(14(15,16)17)3-4-10(11)13(21)19(18-12)5-6-20;1-10-7-4-3-6(5-9)8(11-2)12-7/h3-4,6-8H,5H2,1-2H3;3-5,9H,1-2H3,(H2,10,11,12)/b;9-5+.
What are the key properties of 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde?
3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde has a molecular weight of 462.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-2-N,6-N-dimethylpyridine-2,6-diamine;2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetaldehyde is sourced from PubChem (CID 162363939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).