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

C16H19N5O2 — CID 124789711

IUPAC(4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(OC[C@@H]2CC[C@@H]3[C@H]2OCCN3c2ncccn2)nc1
InChIInChI=1S/C16H19N5O2/c1-5-17-15(18-6-1)21-9-10-22-14-12(3-4-13(14)21)11-23-16-19-7-2-8-20-16/h1-2,5-8,12-14H,3-4,9-11H2/t12-,13+,14-/m0/s1
InChIKeyFWMOMVLOENRPJZ-MJBXVCDLSA-N
MW313.36 g/mol
LogP1.33
Rot. Bonds4

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

(4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124789711) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124789711
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(OC[C@@H]2CC[C@@H]3[C@H]2OCCN3c2ncccn2)nc1
InChIInChI=1S/C16H19N5O2/c1-5-17-15(18-6-1)21-9-10-22-14-12(3-4-13(14)21)11-23-16-19-7-2-8-20-16/h1-2,5-8,12-14H,3-4,9-11H2/t12-,13+,14-/m0/s1
InChIKeyFWMOMVLOENRPJZ-MJBXVCDLSA-N
XLogP1.33
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124910242
2-[(4aR,7S,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
CID 124522240
4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131645075
[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97403531
N-[(4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyrazine-2-carboxamide
CID 134071566
(4aR,7S,7aS)-7-pyridin-3-yloxy-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124909882
(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133144872
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
7-(ethoxymethyl)-4-pyrazin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134078270
(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;2,2,2-trifluoroacetic acid
CID 127021545
(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124525815
[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 97403483

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124789711) is (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cnc(OC[C@@H]2CC[C@@H]3[C@H]2OCCN3c2ncccn2)nc1.
What is the InChIKey of (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is FWMOMVLOENRPJZ-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-5-17-15(18-6-1)21-9-10-22-14-12(3-4-13(14)21)11-23-16-19-7-2-8-20-16/h1-2,5-8,12-14H,3-4,9-11H2/t12-,13+,14-/m0/s1.
What are the key properties of (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 313.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124789711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).