ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate

C16H16N4O3 — CID 52998633

IUPACethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3onc(CC)c23)cc1
InChIInChI=1S/C16H16N4O3/c1-3-12-13-14(17-9-18-15(13)23-20-12)19-11-7-5-10(6-8-11)16(21)22-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyZMMUTKLRKIYRMR-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate

ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 52998633) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate
PubChem CID52998633
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3onc(CC)c23)cc1
InChIInChI=1S/C16H16N4O3/c1-3-12-13-14(17-9-18-15(13)23-20-12)19-11-7-5-10(6-8-11)16(21)22-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyZMMUTKLRKIYRMR-UHFFFAOYSA-N
XLogP3.10
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 1412737
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
CID 875354
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947892
ethyl 4-(2-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340158
N-[(2S)-butan-2-yl]-4-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzamide
CID 99844668
ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144025
ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19146330
3-ethyl-N-(2-methoxy-5-methylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 52998644

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate (CID 52998633) is ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc3onc(CC)c23)cc1.
What is the InChIKey of ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is ZMMUTKLRKIYRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-12-13-14(17-9-18-15(13)23-20-12)19-11-7-5-10(6-8-11)16(21)22-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate?
ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 312.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 52998633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).