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

C17H24N4O2 — CID 97402870

IUPAC1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C17H24N4O2/c22-16(10-13-4-1-2-5-13)20-11-14-15(12-20)23-9-8-21(14)17-18-6-3-7-19-17/h3,6-7,13-15H,1-2,4-5,8-12H2/t14-,15+/m1/s1
InChIKeyISCIBZQDGJHXRD-CABCVRRESA-N
MW316.40 g/mol
LogP1.47
Rot. Bonds3

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

1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone (PubChem CID 97402870) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
PubChem CID97402870
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C17H24N4O2/c22-16(10-13-4-1-2-5-13)20-11-14-15(12-20)23-9-8-21(14)17-18-6-3-7-19-17/h3,6-7,13-15H,1-2,4-5,8-12H2/t14-,15+/m1/s1
InChIKeyISCIBZQDGJHXRD-CABCVRRESA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-hexahydro-isoindole-1,3-dione;C4H4O4
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CID 46956754
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97461427
(9-Pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone
CID 118739174
(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775161
(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775183
[(1R,3S)-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]cyclopentyl]-pyrrolidin-1-ylmethanone
CID 137856835
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
CID 155844179
2-{4-[1-(3-Cyclopentylpropanoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine
CID 45176996
(4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775164
(4aR,7aS)-4-propan-2-yl-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775175
[(2S,3aS,7aS)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366675

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone (CID 97402870) is 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.
What is the InChIKey of 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone?
The InChIKey is ISCIBZQDGJHXRD-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4O2/c22-16(10-13-4-1-2-5-13)20-11-14-15(12-20)23-9-8-21(14)17-18-6-3-7-19-17/h3,6-7,13-15H,1-2,4-5,8-12H2/t14-,15+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone?
1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone has a molecular weight of 316.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone is sourced from PubChem (CID 97402870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).