ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate

C12H16N4O2 — CID 59367592

IUPACethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2C3CNCC32)nc1
InChIInChI=1S/C12H16N4O2/c1-2-18-11(17)7-3-14-12(15-4-7)16-10-8-5-13-6-9(8)10/h3-4,8-10,13H,2,5-6H2,1H3,(H,14,15,16)
InChIKeyUXQHHMPJYUFFHD-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.28
Rot. Bonds4

About ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate

ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate (PubChem CID 59367592) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate
PubChem CID59367592
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2C3CNCC32)nc1
InChIInChI=1S/C12H16N4O2/c1-2-18-11(17)7-3-14-12(15-4-7)16-10-8-5-13-6-9(8)10/h3-4,8-10,13H,2,5-6H2,1H3,(H,14,15,16)
InChIKeyUXQHHMPJYUFFHD-UHFFFAOYSA-N
XLogP0.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate (CID 59367592) is ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2C3CNCC32)nc1.
What is the InChIKey of ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate?
The InChIKey is UXQHHMPJYUFFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-18-11(17)7-3-14-12(15-4-7)16-10-8-5-13-6-9(8)10/h3-4,8-10,13H,2,5-6H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate?
ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate has a molecular weight of 248.29 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 59367592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).