ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate

C17H19F2N5O2 — CID 156825846

IUPACethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(N3CC4CC4C3)nc2C(F)F)cn1
InChIInChI=1S/C17H19F2N5O2/c1-2-26-16(25)13-8-23(9-21-13)5-12-4-20-17(22-14(12)15(18)19)24-6-10-3-11(10)7-24/h4,8-11,15H,2-3,5-7H2,1H3
InChIKeyOIIRKUIPSKFTCX-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.29
Rot. Bonds6

About ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate

ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate (PubChem CID 156825846) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate
PubChem CID156825846
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Nameethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(N3CC4CC4C3)nc2C(F)F)cn1
InChIInChI=1S/C17H19F2N5O2/c1-2-26-16(25)13-8-23(9-21-13)5-12-4-20-17(22-14(12)15(18)19)24-6-10-3-11(10)7-24/h4,8-11,15H,2-3,5-7H2,1H3
InChIKeyOIIRKUIPSKFTCX-UHFFFAOYSA-N
XLogP2.29
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate (CID 156825846) is ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate is CCOC(=O)c1cn(Cc2cnc(N3CC4CC4C3)nc2C(F)F)cn1.
What is the InChIKey of ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate?
The InChIKey is OIIRKUIPSKFTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-2-26-16(25)13-8-23(9-21-13)5-12-4-20-17(22-14(12)15(18)19)24-6-10-3-11(10)7-24/h4,8-11,15H,2-3,5-7H2,1H3.
What are the key properties of ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate?
ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 156825846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).