(4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C16H19N5O — CID 97377526

IUPAC(4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)nc1
InChIInChI=1S/C16H19N5O/c1-2-5-17-13(4-1)10-20-11-14-15(12-20)22-9-8-21(14)16-18-6-3-7-19-16/h1-7,14-15H,8-12H2/t14-,15+/m1/s1
InChIKeyPRFNCZPWTQXUDL-CABCVRRESA-N
MW297.36 g/mol
LogP0.96
Rot. Bonds3

About (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377526) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377526
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name(4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)nc1
InChIInChI=1S/C16H19N5O/c1-2-5-17-13(4-1)10-20-11-14-15(12-20)22-9-8-21(14)16-18-6-3-7-19-16/h1-7,14-15H,8-12H2/t14-,15+/m1/s1
InChIKeyPRFNCZPWTQXUDL-CABCVRRESA-N
XLogP0.96
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

5-(2-Morpholinopyrimidin-4-yl)pyrimidin-2-amine
CID 53326637
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936
1-Cyclopentyl-N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1h-Imidazo[4,5-C]pyridin-6-Amine
CID 90178371
Piperazine carbamate/urea derivative 4
CID 89487751
Methyl 4-morpholino-2-(2-pyridinyl)-5-pyrimidinyl ether
CID 1470839
2-[4-(Morpholino)anilino]-4-(1-isopropyl-2-methyl-1h-imidazol-5-yl)pyrimidine
CID 44578651
7-Methyl-5-morpholino-2-phenylimidazo[1,2-a]pyrimidine
CID 1472740
4-[5-Chloro-6-methyl-2-(2-pyridinyl)-4-pyrimidinyl]morpholine
CID 2796262
5-methoxy-2-(2-pyridinyl)-4-(1-pyrrolidinyl)Pyrimidine
CID 1470848
1-(4,6-Di-4-morpholinyl-1,3,5-triazin-2-yl)-1H-benzimidazole
CID 10832781
6-(2-Morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyridin-3-amine
CID 24890804
5-Methoxy-4-piperidin-1-yl-2-pyridin-2-ylpyrimidine
CID 51040288

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377526) is (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)nc1.
What is the InChIKey of (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is PRFNCZPWTQXUDL-CABCVRRESA-N. The full InChI is InChI=1S/C16H19N5O/c1-2-5-17-13(4-1)10-20-11-14-15(12-20)22-9-8-21(14)16-18-6-3-7-19-16/h1-7,14-15H,8-12H2/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 297.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).