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

C17H26N4O2 — CID 97365445

IUPAC(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)nc1
InChIInChI=1S/C17H26N4O2/c1-2-9-20(8-1)10-12-22-15-5-4-14-16(15)23-13-11-21(14)17-18-6-3-7-19-17/h3,6-7,14-16H,1-2,4-5,8-13H2/t14-,15+,16+/m0/s1
InChIKeyMDHXCBCCIRTTGE-ARFHVFGLSA-N
MW318.42 g/mol
LogP1.33
Rot. Bonds5

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

(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365445) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365445
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)nc1
InChIInChI=1S/C17H26N4O2/c1-2-9-20(8-1)10-12-22-15-5-4-14-16(15)23-13-11-21(14)17-18-6-3-7-19-17/h3,6-7,14-16H,1-2,4-5,8-13H2/t14-,15+,16+/m0/s1
InChIKeyMDHXCBCCIRTTGE-ARFHVFGLSA-N
XLogP1.33
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-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)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365445) is (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cnc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)nc1.
What is the InChIKey of (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is MDHXCBCCIRTTGE-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-2-9-20(8-1)10-12-22-15-5-4-14-16(15)23-13-11-21(14)17-18-6-3-7-19-17/h3,6-7,14-16H,1-2,4-5,8-13H2/t14-,15+,16+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 318.42 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).