(4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H26N4O3 — CID 97388178

IUPAC(4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3[C@H](OCCN4CCOCC4)CC[C@@H]32)nc1
InChIInChI=1S/C17H26N4O3/c1-4-18-17(19-5-1)21-9-13-24-16-14(21)2-3-15(16)23-12-8-20-6-10-22-11-7-20/h1,4-5,14-16H,2-3,6-13H2/t14-,15+,16+/m0/s1
InChIKeyUXMCWXZWKKAWBU-ARFHVFGLSA-N
MW334.42 g/mol
LogP0.56
Rot. Bonds5

About (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97388178) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97388178
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3[C@H](OCCN4CCOCC4)CC[C@@H]32)nc1
InChIInChI=1S/C17H26N4O3/c1-4-18-17(19-5-1)21-9-13-24-16-14(21)2-3-15(16)23-12-8-20-6-10-22-11-7-20/h1,4-5,14-16H,2-3,6-13H2/t14-,15+,16+/m0/s1
InChIKeyUXMCWXZWKKAWBU-ARFHVFGLSA-N
XLogP0.56
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97388178) is (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cnc(N2CCO[C@H]3[C@H](OCCN4CCOCC4)CC[C@@H]32)nc1.
What is the InChIKey of (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is UXMCWXZWKKAWBU-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-4-18-17(19-5-1)21-9-13-24-16-14(21)2-3-15(16)23-12-8-20-6-10-22-11-7-20/h1,4-5,14-16H,2-3,6-13H2/t14-,15+,16+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 334.42 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97388178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).