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

C19H19N5O2 — CID 112873631

IUPACmethyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccncc3)nc(C)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-13-22-17(21-12-14-7-9-20-10-8-14)11-18(23-13)24-16-5-3-15(4-6-16)19(25)26-2/h3-11H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyYMQYWOTXSCWXDH-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.32
Rot. Bonds6

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

methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112873631) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112873631
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Namemethyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccncc3)nc(C)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-13-22-17(21-12-14-7-9-20-10-8-14)11-18(23-13)24-16-5-3-15(4-6-16)19(25)26-2/h3-11H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyYMQYWOTXSCWXDH-UHFFFAOYSA-N
XLogP3.32
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 112874437
2-methyl-4-N-(4-propan-2-yloxyphenyl)-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873618
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 4-methyl-6-(pyridin-4-ylmethylamino)pyrimidine-2-carboxylate
CID 66286224
4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873604
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112873631) is methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(NCc3ccncc3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is YMQYWOTXSCWXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-13-22-17(21-12-14-7-9-20-10-8-14)11-18(23-13)24-16-5-3-15(4-6-16)19(25)26-2/h3-11H,12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112873631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).