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

C20H20N4O2 — CID 112902927

IUPACmethyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCN(c1ccccc1)c1ccnc(Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C20H20N4O2/c1-3-24(15-9-5-4-6-10-15)18-13-14-21-20(23-18)22-17-12-8-7-11-16(17)19(25)26-2/h4-14H,3H2,1-2H3,(H,21,22,23)
InChIKeyNPXPKTZHPVEPMF-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.16
Rot. Bonds6

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

methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112902927) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112902927
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCCN(c1ccccc1)c1ccnc(Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C20H20N4O2/c1-3-24(15-9-5-4-6-10-15)18-13-14-21-20(23-18)22-17-12-8-7-11-16(17)19(25)26-2/h4-14H,3H2,1-2H3,(H,21,22,23)
InChIKeyNPXPKTZHPVEPMF-UHFFFAOYSA-N
XLogP4.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928
2-N-(2-bromophenyl)-4-N-ethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902939
4-N-ethyl-4-N-phenyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112902915
4-N-ethyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902949
ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314366
2-N-(2-ethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902024
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 2-[[2-[ethyl(phenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220287
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate (CID 112902927) is methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate is CCN(c1ccccc1)c1ccnc(Nc2ccccc2C(=O)OC)n1.
What is the InChIKey of methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is NPXPKTZHPVEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-24(15-9-5-4-6-10-15)18-13-14-21-20(23-18)22-17-12-8-7-11-16(17)19(25)26-2/h4-14H,3H2,1-2H3,(H,21,22,23).
What are the key properties of methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112902927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).