[1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone

C17H20N4O3 — CID 167770101

IUPAC[1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone
SMILESCCOc1cc(NC23CCC2CN(C(=O)c2ccco2)C3)ncn1
InChIInChI=1S/C17H20N4O3/c1-2-23-15-8-14(18-11-19-15)20-17-6-5-12(17)9-21(10-17)16(22)13-4-3-7-24-13/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3,(H,18,19,20)
InChIKeyGDEYRVNPCAGTLJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.18
Rot. Bonds5

About [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone

[1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone (PubChem CID 167770101) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone
PubChem CID167770101
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone
SMILESCCOc1cc(NC23CCC2CN(C(=O)c2ccco2)C3)ncn1
InChIInChI=1S/C17H20N4O3/c1-2-23-15-8-14(18-11-19-15)20-17-6-5-12(17)9-21(10-17)16(22)13-4-3-7-24-13/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3,(H,18,19,20)
InChIKeyGDEYRVNPCAGTLJ-UHFFFAOYSA-N
XLogP2.18
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone?
The IUPAC name of [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone (CID 167770101) is [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone?
The canonical SMILES for [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone is CCOc1cc(NC23CCC2CN(C(=O)c2ccco2)C3)ncn1.
What is the InChIKey of [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone?
The InChIKey is GDEYRVNPCAGTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-23-15-8-14(18-11-19-15)20-17-6-5-12(17)9-21(10-17)16(22)13-4-3-7-24-13/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3,(H,18,19,20).
What are the key properties of [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone?
[1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-ethoxypyrimidin-4-yl)amino]-3-azabicyclo[3.2.0]heptan-3-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 167770101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).