methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate

C19H18N4O3 — CID 112904543

IUPACmethyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C19H18N4O3/c1-25-16-6-4-3-5-15(16)22-17-11-12-20-19(23-17)21-14-9-7-13(8-10-14)18(24)26-2/h3-12H,1-2H3,(H2,20,21,22,23)
InChIKeyKHXWSMXSVSQBKD-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.76
Rot. Bonds6

About methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112904543) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112904543
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Namemethyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C19H18N4O3/c1-25-16-6-4-3-5-15(16)22-17-11-12-20-19(23-17)21-14-9-7-13(8-10-14)18(24)26-2/h3-12H,1-2H3,(H2,20,21,22,23)
InChIKeyKHXWSMXSVSQBKD-UHFFFAOYSA-N
XLogP3.76
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
4-N-(4-bromophenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904434
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
4-N-(2-methoxyphenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112904554
4-[[4-[2-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 56587968

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate (CID 112904543) is methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC)n2)cc1.
What is the InChIKey of methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is KHXWSMXSVSQBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-25-16-6-4-3-5-15(16)22-17-11-12-20-19(23-17)21-14-9-7-13(8-10-14)18(24)26-2/h3-12H,1-2H3,(H2,20,21,22,23).
What are the key properties of methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112904543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).