ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate

C20H24N8O3 — CID 52917887

IUPACethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate
SMILESCCOC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIInChI=1S/C20H24N8O3/c1-2-31-20(29)27-4-3-14-16(12-27)28-11-15(13-9-22-19(21)23-10-13)25-17(18(28)24-14)26-5-7-30-8-6-26/h9-11H,2-8,12H2,1H3,(H2,21,22,23)
InChIKeyIZCUYHJZBCCGQR-UHFFFAOYSA-N
MW424.47 g/mol
LogP1.12
Rot. Bonds3

About ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate

ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate (PubChem CID 52917887) has the molecular formula C20H24N8O3 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate
PubChem CID52917887
Molecular FormulaC20H24N8O3
Molecular Weight424.47 g/mol
Exact Mass424.20
IUPAC Nameethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate
SMILESCCOC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIInChI=1S/C20H24N8O3/c1-2-31-20(29)27-4-3-14-16(12-27)28-11-15(13-9-22-19(21)23-10-13)25-17(18(28)24-14)26-5-7-30-8-6-26/h9-11H,2-8,12H2,1H3,(H2,21,22,23)
InChIKeyIZCUYHJZBCCGQR-UHFFFAOYSA-N
XLogP1.12
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate?
The IUPAC name of ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate (CID 52917887) is ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate?
The canonical SMILES for ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate is CCOC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1.
What is the InChIKey of ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate?
The InChIKey is IZCUYHJZBCCGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O3/c1-2-31-20(29)27-4-3-14-16(12-27)28-11-15(13-9-22-19(21)23-10-13)25-17(18(28)24-14)26-5-7-30-8-6-26/h9-11H,2-8,12H2,1H3,(H2,21,22,23).
What are the key properties of ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate?
ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(2-aminopyrimidin-5-yl)-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxylate is sourced from PubChem (CID 52917887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).