methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate

C22H24N4O3 — CID 112921355

IUPACmethyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(NCCc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C22H24N4O3/c1-15-13-20(23-12-11-16-7-9-19(28-2)10-8-16)26-22(24-15)25-18-6-4-5-17(14-18)21(27)29-3/h4-10,13-14H,11-12H2,1-3H3,(H2,23,24,25,26)
InChIKeyKONDWNRVIZFZES-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.98
Rot. Bonds8

About methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112921355) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112921355
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(NCCc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C22H24N4O3/c1-15-13-20(23-12-11-16-7-9-19(28-2)10-8-16)26-22(24-15)25-18-6-4-5-17(14-18)21(27)29-3/h4-10,13-14H,11-12H2,1-3H3,(H2,23,24,25,26)
InChIKeyKONDWNRVIZFZES-UHFFFAOYSA-N
XLogP3.98
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112874335
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
2-N-(3-methoxyphenyl)-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921166
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112924455
3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193404
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
4-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112921346
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate (CID 112921355) is methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(C)cc(NCCc3ccc(OC)cc3)n2)c1.
What is the InChIKey of methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is KONDWNRVIZFZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-13-20(23-12-11-16-7-9-19(28-2)10-8-16)26-22(24-15)25-18-6-4-5-17(14-18)21(27)29-3/h4-10,13-14H,11-12H2,1-3H3,(H2,23,24,25,26).
What are the key properties of methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112921355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).