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

C17H23N5O2 — CID 97388219

IUPAC(4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnn(CCCO[C@@H]2CC[C@H]3[C@H]2OCCN3c2ccncn2)c1
InChIInChI=1S/C17H23N5O2/c1-6-20-21(8-1)9-2-11-23-15-4-3-14-17(15)24-12-10-22(14)16-5-7-18-13-19-16/h1,5-8,13-15,17H,2-4,9-12H2/t14-,15+,17+/m0/s1
InChIKeyVUCPHGFCHJQFJR-ZMSDIMECSA-N
MW329.40 g/mol
LogP1.52
Rot. Bonds6

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

(4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97388219) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97388219
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnn(CCCO[C@@H]2CC[C@H]3[C@H]2OCCN3c2ccncn2)c1
InChIInChI=1S/C17H23N5O2/c1-6-20-21(8-1)9-2-11-23-15-4-3-14-17(15)24-12-10-22(14)16-5-7-18-13-19-16/h1,5-8,13-15,17H,2-4,9-12H2/t14-,15+,17+/m0/s1
InChIKeyVUCPHGFCHJQFJR-ZMSDIMECSA-N
XLogP1.52
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365446
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380586
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97380652
(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
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366340
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388218
(4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124784747
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133142297
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155861509
5-([1,2,4]Triazolo[1,5-a]pyrimidin-7-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58514436
(4R)-5-pyrazolo[1,5-a]pyrimidin-5-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 175761320

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97388219) is (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cnn(CCCO[C@@H]2CC[C@H]3[C@H]2OCCN3c2ccncn2)c1.
What is the InChIKey of (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is VUCPHGFCHJQFJR-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-6-20-21(8-1)9-2-11-23-15-4-3-14-17(15)24-12-10-22(14)16-5-7-18-13-19-16/h1,5-8,13-15,17H,2-4,9-12H2/t14-,15+,17+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 329.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(3-pyrazol-1-ylpropoxy)-4-pyrimidin-4-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97388219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).