[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone

C15H16N4O3 — CID 97377527

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C15H16N4O3/c20-14(11-2-6-21-10-11)18-8-12-13(9-18)22-7-5-19(12)15-16-3-1-4-17-15/h1-4,6,10,12-13H,5,7-9H2/t12-,13+/m1/s1
InChIKeyLHVBDWQRTGQFKM-OLZOCXBDSA-N
MW300.32 g/mol
LogP0.80
Rot. Bonds2

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone

[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone (PubChem CID 97377527) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone
PubChem CID97377527
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C15H16N4O3/c20-14(11-2-6-21-10-11)18-8-12-13(9-18)22-7-5-19(12)15-16-3-1-4-17-15/h1-4,6,10,12-13H,5,7-9H2/t12-,13+/m1/s1
InChIKeyLHVBDWQRTGQFKM-OLZOCXBDSA-N
XLogP0.80
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone with MolForge

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Related Compounds

(2-Methylfuran-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 887215
1-(Furan-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45831214
N-(1-pyrimidin-2-ylpiperidin-3-yl)furan-3-carboxamide
CID 45831663
1-(Furan-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 53499589
N-[2-(furan-3-carbonylamino)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 53501531
1-(furan-3-carbonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 53501605
[4-(4-Ethoxypyrimidin-2-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 53574400
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97377528
[2-(5-Fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-7-yl]-(furan-3-yl)methanone
CID 97392917
(5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97403358
[1-(cyclopropylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(furan-3-yl)methanone
CID 97405977
furan-3-yl-[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97406822

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone (CID 97377527) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone?
The InChIKey is LHVBDWQRTGQFKM-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-14(11-2-6-21-10-11)18-8-12-13(9-18)22-7-5-19(12)15-16-3-1-4-17-15/h1-4,6,10,12-13H,5,7-9H2/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone?
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone has a molecular weight of 300.32 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 97377527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).