ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C16H20N4O3 — CID 20947829

IUPACethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(NCCC3=CCCCC3)c12
InChIInChI=1S/C16H20N4O3/c1-2-22-16(21)13-12-14(18-10-19-15(12)23-20-13)17-9-8-11-6-4-3-5-7-11/h6,10H,2-5,7-9H2,1H3,(H,17,18,19)
InChIKeyQTCFQICYTDUSBX-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 20947829) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID20947829
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(NCCC3=CCCCC3)c12
InChIInChI=1S/C16H20N4O3/c1-2-22-16(21)13-12-14(18-10-19-15(12)23-20-13)17-9-8-11-6-4-3-5-7-11/h6,10H,2-5,7-9H2,1H3,(H,17,18,19)
InChIKeyQTCFQICYTDUSBX-UHFFFAOYSA-N
XLogP3.10
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 20947829) is ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(NCCC3=CCCCC3)c12.
What is the InChIKey of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is QTCFQICYTDUSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-22-16(21)13-12-14(18-10-19-15(12)23-20-13)17-9-8-11-6-4-3-5-7-11/h6,10H,2-5,7-9H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 20947829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).