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

C17H19N5O3 — CID 155878304

IUPAC[(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@H]3C2)cn1
InChIInChI=1S/C17H19N5O3/c1-24-15-4-3-12(9-20-15)16(23)21-10-13-14(11-21)25-8-7-22(13)17-18-5-2-6-19-17/h2-6,9,13-14H,7-8,10-11H2,1H3/t13-,14-/m0/s1
InChIKeyKDNVWPNELOFLFQ-KBPBESRZSA-N
MW341.37 g/mol
LogP0.61
Rot. Bonds3

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

[(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 155878304) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID155878304
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name[(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@H]3C2)cn1
InChIInChI=1S/C17H19N5O3/c1-24-15-4-3-12(9-20-15)16(23)21-10-13-14(11-21)25-8-7-22(13)17-18-5-2-6-19-17/h2-6,9,13-14H,7-8,10-11H2,1H3/t13-,14-/m0/s1
InChIKeyKDNVWPNELOFLFQ-KBPBESRZSA-N
XLogP0.61
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,7aS)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone
CID 155877847
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 79410382
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171697002
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27661534
(6-methoxy-3-pyridinyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 154737928
[(2R)-2-(6-fluoroisoquinolin-3-yl)morpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 92598325
[(3R)-3-aminopyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129493227
[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-(6-methoxy-3-pyridinyl)methanone
CID 91921948
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129367707
[(3S)-3-aminopiperidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129493895
[2-[2-(2-amino-4-pyridinyl)ethyl]morpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 110113969
[(2S)-2-[2-(2-amino-4-pyridinyl)ethyl]morpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124969041

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone (CID 155878304) is [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@H]3C2)cn1.
What is the InChIKey of [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is KDNVWPNELOFLFQ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-24-15-4-3-12(9-20-15)16(23)21-10-13-14(11-21)25-8-7-22(13)17-18-5-2-6-19-17/h2-6,9,13-14H,7-8,10-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone?
[(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 341.37 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 155878304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).