4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one

C20H23N5O3 — CID 123557482

IUPAC4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOCC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C)C(=O)C3)ncn1)=N2
InChIInChI=1S/C20H23N5O3/c1-13(11-27-3)28-14-4-5-16-15(8-14)20(23-16)17-9-18(22-12-21-17)25-7-6-24(2)19(26)10-25/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKeyHOANHBGFIRAJND-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.65
Rot. Bonds6

About 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 123557482) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID123557482
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOCC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C)C(=O)C3)ncn1)=N2
InChIInChI=1S/C20H23N5O3/c1-13(11-27-3)28-14-4-5-16-15(8-14)20(23-16)17-9-18(22-12-21-17)25-7-6-24(2)19(26)10-25/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKeyHOANHBGFIRAJND-UHFFFAOYSA-N
XLogP1.65
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 123557482) is 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one is COCC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C)C(=O)C3)ncn1)=N2.
What is the InChIKey of 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is HOANHBGFIRAJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13(11-27-3)28-14-4-5-16-15(8-14)20(23-16)17-9-18(22-12-21-17)25-7-6-24(2)19(26)10-25/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3.
What are the key properties of 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 381.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(1-methoxypropan-2-yloxy)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 123557482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).