4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate

C25H25FN6O4Pd — CID 173098932

IUPAC4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)n1.[Pd+2]
InChIInChI=1S/C21H19FN6.2C2H4O2.Pd/c1-14-10-18(11-16-6-4-3-5-7-16)26-21(24-14)25-17-8-9-20(19(22)12-17)28-13-23-15(2)27-28;2*1-2(3)4;/h3-10,12-13H,11H2,1-2H3,(H,24,25,26);2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyXLTOLENBZRAWLR-UHFFFAOYSA-L
MW598.93 g/mol
LogP1.66
Rot. Bonds5

About 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate

4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate (PubChem CID 173098932) has the molecular formula C25H25FN6O4Pd and a molecular weight of 598.93 g/mol. Its IUPAC name is 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate.

Molecular Properties

Compound Name4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate
PubChem CID173098932
Molecular FormulaC25H25FN6O4Pd
Molecular Weight598.93 g/mol
Exact Mass598.10
IUPAC Name4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)n1.[Pd+2]
InChIInChI=1S/C21H19FN6.2C2H4O2.Pd/c1-14-10-18(11-16-6-4-3-5-7-16)26-21(24-14)25-17-8-9-20(19(22)12-17)28-13-23-15(2)27-28;2*1-2(3)4;/h3-10,12-13H,11H2,1-2H3,(H,24,25,26);2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyXLTOLENBZRAWLR-UHFFFAOYSA-L
XLogP1.66
TPSA148.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.93
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine
CID 50914815
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
1-(4-ethyl-2-fluorophenyl)-3-methyl-1,2,4-triazole
CID 134457989
7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139415535
4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 107793279
(7R,9R)-2-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol
CID 58110142
4-N-benzyl-2-N-(3-chloro-4-fluorophenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918934
3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513776
2-N-(3,4-difluorophenyl)-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924398
N-[4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112915576
(9S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110098
2-N-(3-chloro-4-fluorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920099

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate?
The IUPAC name of 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate (CID 173098932) is 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate.
What is the SMILES notation for 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate?
The canonical SMILES for 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate is CC(=O)[O-].CC(=O)[O-].Cc1cc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)n1.[Pd+2].
What is the InChIKey of 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate?
The InChIKey is XLTOLENBZRAWLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H19FN6.2C2H4O2.Pd/c1-14-10-18(11-16-6-4-3-5-7-16)26-21(24-14)25-17-8-9-20(19(22)12-17)28-13-23-15(2)27-28;2*1-2(3)4;/h3-10,12-13H,11H2,1-2H3,(H,24,25,26);2*1H3,(H,3,4);/q;;;+2/p-2.
What are the key properties of 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate?
4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate has a molecular weight of 598.93 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6-methylpyrimidin-2-amine;palladium(2+);diacetate is sourced from PubChem (CID 173098932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).