methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate

C21H23N5O2 — CID 112874437

IUPACmethyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N(C)CCc3ccncc3)nc(C)n2)cc1
InChIInChI=1S/C21H23N5O2/c1-15-23-19(25-18-6-4-17(5-7-18)21(27)28-3)14-20(24-15)26(2)13-10-16-8-11-22-12-9-16/h4-9,11-12,14H,10,13H2,1-3H3,(H,23,24,25)
InChIKeyBLJQODSVRAOHRH-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.39
Rot. Bonds7

About methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112874437) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID112874437
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Namemethyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N(C)CCc3ccncc3)nc(C)n2)cc1
InChIInChI=1S/C21H23N5O2/c1-15-23-19(25-18-6-4-17(5-7-18)21(27)28-3)14-20(24-15)26(2)13-10-16-8-11-22-12-9-16/h4-9,11-12,14H,10,13H2,1-3H3,(H,23,24,25)
InChIKeyBLJQODSVRAOHRH-UHFFFAOYSA-N
XLogP3.39
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-N-(3,4-dimethylphenyl)-4-N,2-dimethyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112874388
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873631
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
6-(4-acetylanilino)-N,2-dimethyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109372363
N-(4-chlorophenyl)-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carboxamide
CID 109372286
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876113
6-N-(4-methoxyphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861859
4-N,2-dimethyl-6-N-(3-methylbutyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112874371
4-N-methyl-6-N-(4-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861821
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate (CID 112874437) is methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(N(C)CCc3ccncc3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is BLJQODSVRAOHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15-23-19(25-18-6-4-17(5-7-18)21(27)28-3)14-20(24-15)26(2)13-10-16-8-11-22-12-9-16/h4-9,11-12,14H,10,13H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 377.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112874437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).