4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C16H23N3O3 — CID 134078321

IUPAC4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOCC1CC2OCCN(c3cc(OC)ncn3)C2C1
InChIInChI=1S/C16H23N3O3/c1-3-5-21-10-12-7-13-14(8-12)22-6-4-19(13)15-9-16(20-2)18-11-17-15/h3,9,11-14H,1,4-8,10H2,2H3
InChIKeyWGMGIJXVWUHLEW-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.67
Rot. Bonds6

About 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 134078321) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID134078321
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOCC1CC2OCCN(c3cc(OC)ncn3)C2C1
InChIInChI=1S/C16H23N3O3/c1-3-5-21-10-12-7-13-14(8-12)22-6-4-19(13)15-9-16(20-2)18-11-17-15/h3,9,11-14H,1,4-8,10H2,2H3
InChIKeyWGMGIJXVWUHLEW-UHFFFAOYSA-N
XLogP1.67
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(4aS,6R)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154821017
[rel-(4aS,6R,7aS)-4-(5-fluoro-4-methoxy-2-pyrimidinyl)octahydrocyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896244
(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 155902215
(2R,3aS,7aS)-6-(6-methoxypyrimidin-4-yl)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369643
(4aS,7R,7aR)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388169
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97477783
(3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 97486922
(1S,4R,7S)-7-(cyclopropylmethoxy)-2-(6-methoxypyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane
CID 98780260
(4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124790420
(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(6-methoxypyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane
CID 124796644
(2R,3aR,7aR)-6-(6-methoxypyrimidin-4-yl)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124831717
7-(Cyclopropylmethoxy)-2-(6-methoxypyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane
CID 131652339

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 134078321) is 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is C=CCOCC1CC2OCCN(c3cc(OC)ncn3)C2C1.
What is the InChIKey of 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is WGMGIJXVWUHLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-5-21-10-12-7-13-14(8-12)22-6-4-19(13)15-9-16(20-2)18-11-17-15/h3,9,11-14H,1,4-8,10H2,2H3.
What are the key properties of 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 305.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 134078321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).