ethyl 6-(benzylamino)-7H-purine-8-carboxylate

C15H15N5O2 — CID 89439448

IUPACethyl 6-(benzylamino)-7H-purine-8-carboxylate
SMILESCCOC(=O)c1nc2ncnc(NCc3ccccc3)c2[nH]1
InChIInChI=1S/C15H15N5O2/c1-2-22-15(21)14-19-11-12(17-9-18-13(11)20-14)16-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyUFLPXUNEOGOTPK-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.14
Rot. Bonds5

About ethyl 6-(benzylamino)-7H-purine-8-carboxylate

ethyl 6-(benzylamino)-7H-purine-8-carboxylate (PubChem CID 89439448) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 6-(benzylamino)-7H-purine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(benzylamino)-7H-purine-8-carboxylate
PubChem CID89439448
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Nameethyl 6-(benzylamino)-7H-purine-8-carboxylate
SMILESCCOC(=O)c1nc2ncnc(NCc3ccccc3)c2[nH]1
InChIInChI=1S/C15H15N5O2/c1-2-22-15(21)14-19-11-12(17-9-18-13(11)20-14)16-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyUFLPXUNEOGOTPK-UHFFFAOYSA-N
XLogP2.14
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
N-benzyl-8-(4-phenylphenyl)-7H-purin-6-amine
CID 59408936
ethyl 7-methyl-1H-imidazo[4,5-b]pyridine-2-carboxylate
CID 63723819
ethyl 4-(benzylamino)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20924930
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
3-[[(8-amino-7H-purin-6-yl)amino]methyl]phenol
CID 89439792
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
ethyl 1-(benzylamino)-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carboxylate
CID 56695854
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
6-N-benzyl-8-N-quinolin-6-yl-7H-purine-6,8-diamine
CID 117087853

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzylamino)-7H-purine-8-carboxylate?
The IUPAC name of ethyl 6-(benzylamino)-7H-purine-8-carboxylate (CID 89439448) is ethyl 6-(benzylamino)-7H-purine-8-carboxylate.
What is the SMILES notation for ethyl 6-(benzylamino)-7H-purine-8-carboxylate?
The canonical SMILES for ethyl 6-(benzylamino)-7H-purine-8-carboxylate is CCOC(=O)c1nc2ncnc(NCc3ccccc3)c2[nH]1.
What is the InChIKey of ethyl 6-(benzylamino)-7H-purine-8-carboxylate?
The InChIKey is UFLPXUNEOGOTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-2-22-15(21)14-19-11-12(17-9-18-13(11)20-14)16-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,17,18,19,20).
What are the key properties of ethyl 6-(benzylamino)-7H-purine-8-carboxylate?
ethyl 6-(benzylamino)-7H-purine-8-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzylamino)-7H-purine-8-carboxylate is sourced from PubChem (CID 89439448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).