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

C15H21N3O2 — CID 97380586

IUPAC(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)nc1
InChIInChI=1S/C15H21N3O2/c1-6-16-15(17-7-1)18-8-9-19-14-12(18)4-5-13(14)20-10-11-2-3-11/h1,6-7,11-14H,2-5,8-10H2/t12-,13+,14+/m0/s1
InChIKeyVNXMGHMKUQUQND-BFHYXJOUSA-N
MW275.35 g/mol
LogP1.64
Rot. Bonds4

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

(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380586) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380586
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(N2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)nc1
InChIInChI=1S/C15H21N3O2/c1-6-16-15(17-7-1)18-8-9-19-14-12(18)4-5-13(14)20-10-11-2-3-11/h1,6-7,11-14H,2-5,8-10H2/t12-,13+,14+/m0/s1
InChIKeyVNXMGHMKUQUQND-BFHYXJOUSA-N
XLogP1.64
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380586) is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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](OCC4CC4)CC[C@@H]32)nc1.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is VNXMGHMKUQUQND-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-6-16-15(17-7-1)18-8-9-19-14-12(18)4-5-13(14)20-10-11-2-3-11/h1,6-7,11-14H,2-5,8-10H2/t12-,13+,14+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 275.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).