methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate

C20H20N4O2 — CID 112859383

IUPACmethyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NC(C)c3ccccc3)ncn2)c1
InChIInChI=1S/C20H20N4O2/c1-14(15-7-4-3-5-8-15)23-18-12-19(22-13-21-18)24-17-10-6-9-16(11-17)20(25)26-2/h3-14H,1-2H3,(H2,21,22,23,24)
InChIKeySYOHYPGUQUJHNU-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.18
Rot. Bonds6

About methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112859383) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112859383
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NC(C)c3ccccc3)ncn2)c1
InChIInChI=1S/C20H20N4O2/c1-14(15-7-4-3-5-8-15)23-18-12-19(22-13-21-18)24-17-10-6-9-16(11-17)20(25)26-2/h3-14H,1-2H3,(H2,21,22,23,24)
InChIKeySYOHYPGUQUJHNU-UHFFFAOYSA-N
XLogP4.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
N-[4-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112859381
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-[[5-(1-phenylethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109280992
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112879396
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate (CID 112859383) is methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(NC(C)c3ccccc3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SYOHYPGUQUJHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14(15-7-4-3-5-8-15)23-18-12-19(22-13-21-18)24-17-10-6-9-16(11-17)20(25)26-2/h3-14H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112859383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).