ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate

C21H22N4O2 — CID 112915600

IUPACethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-27-20(26)17-9-11-18(12-10-17)24-21-23-15(2)13-19(25-21)22-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H2,22,23,24,25)
InChIKeyPALWJNIOKIZGBU-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.32
Rot. Bonds7

About ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112915600) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112915600
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-27-20(26)17-9-11-18(12-10-17)24-21-23-15(2)13-19(25-21)22-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H2,22,23,24,25)
InChIKeyPALWJNIOKIZGBU-UHFFFAOYSA-N
XLogP4.32
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
ethyl 4-[[4-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112919225
N-[4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112915576
4-N-benzyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 5276763
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
ethyl 4-[[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112952603
methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112917833
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918054

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112915600) is ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is PALWJNIOKIZGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-27-20(26)17-9-11-18(12-10-17)24-21-23-15(2)13-19(25-21)22-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112915600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).