acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane

C20H26N4O3 — CID 154919644

IUPACacetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(=O)O.CCC12CC1CN(c1ncnc(Oc3cccnc3C)c1C)C2
InChIInChI=1S/C18H22N4O.C2H4O2/c1-4-18-8-14(18)9-22(10-18)16-12(2)17(21-11-20-16)23-15-6-5-7-19-13(15)3;1-2(3)4/h5-7,11,14H,4,8-10H2,1-3H3;1H3,(H,3,4)
InChIKeyAMUFMLXTKJRCQB-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.61
Rot. Bonds4

About acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane

acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 154919644) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nameacetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID154919644
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nameacetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(=O)O.CCC12CC1CN(c1ncnc(Oc3cccnc3C)c1C)C2
InChIInChI=1S/C18H22N4O.C2H4O2/c1-4-18-8-14(18)9-22(10-18)16-12(2)17(21-11-20-16)23-15-6-5-7-19-13(15)3;1-2(3)4/h5-7,11,14H,4,8-10H2,1-3H3;1H3,(H,3,4)
InChIKeyAMUFMLXTKJRCQB-UHFFFAOYSA-N
XLogP3.61
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane (CID 154919644) is acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane is CC(=O)O.CCC12CC1CN(c1ncnc(Oc3cccnc3C)c1C)C2.
What is the InChIKey of acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is AMUFMLXTKJRCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.C2H4O2/c1-4-18-8-14(18)9-22(10-18)16-12(2)17(21-11-20-16)23-15-6-5-7-19-13(15)3;1-2(3)4/h5-7,11,14H,4,8-10H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane?
acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 370.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-ethyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 154919644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).