methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate

C25H23N5O2 — CID 42625734

IUPACmethyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C25H23N5O2/c1-17-5-10-21(28-15-18-6-8-19(9-7-18)24(31)32-2)14-23(17)30-25-27-13-11-22(29-25)20-4-3-12-26-16-20/h3-14,16,28H,15H2,1-2H3,(H,27,29,30)
InChIKeyKGVCNWNMZFPZRF-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.99
Rot. Bonds7

About methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate

methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate (PubChem CID 42625734) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
PubChem CID42625734
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Namemethyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C25H23N5O2/c1-17-5-10-21(28-15-18-6-8-19(9-7-18)24(31)32-2)14-23(17)30-25-27-13-11-22(29-25)20-4-3-12-26-16-20/h3-14,16,28H,15H2,1-2H3,(H,27,29,30)
InChIKeyKGVCNWNMZFPZRF-UHFFFAOYSA-N
XLogP4.99
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate with MolForge

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Related Compounds

4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 56849183
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate
CID 25060637
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214457
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate (CID 42625734) is methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate is COC(=O)c1ccc(CNc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate?
The InChIKey is KGVCNWNMZFPZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-17-5-10-21(28-15-18-6-8-19(9-7-18)24(31)32-2)14-23(17)30-25-27-13-11-22(29-25)20-4-3-12-26-16-20/h3-14,16,28H,15H2,1-2H3,(H,27,29,30).
What are the key properties of methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate?
methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate has a molecular weight of 425.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate is sourced from PubChem (CID 42625734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).