(4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H15F3N4O2 — CID 125253263

IUPAC(4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESC=CCN1C(=O)CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]21
InChIInChI=1S/C14H15F3N4O2/c1-2-3-21-9-5-20(6-10(9)23-7-13(21)22)12-4-11(14(15,16)17)18-8-19-12/h2,4,8-10H,1,3,5-7H2/t9-,10+/m0/s1
InChIKeyRMGDBVMOYCXDBL-VHSXEESVSA-N
MW328.29 g/mol
LogP1.10
Rot. Bonds3

About (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 125253263) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID125253263
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name(4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESC=CCN1C(=O)CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]21
InChIInChI=1S/C14H15F3N4O2/c1-2-3-21-9-5-20(6-10(9)23-7-13(21)22)12-4-11(14(15,16)17)18-8-19-12/h2,4,8-10H,1,3,5-7H2/t9-,10+/m0/s1
InChIKeyRMGDBVMOYCXDBL-VHSXEESVSA-N
XLogP1.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,7aS)-4-(2-methoxyethyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775185
(4aS,7aS)-4-(2-methoxyethyl)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 125250850
(4aS,7aS)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 125251951
(4aS,7aS)-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 125251983
tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954031
2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954048
2-[1-[2-(3-Methylbutylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 169972679
2-Ethoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 53565102
2-Methoxy-1-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 56796855
N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 70738457
4-Methyl-6-{4-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-1-yl}pyrimidin-2-amine
CID 91767480
(4aR,7aR)-4-ethyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97377346

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 125253263) is (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is C=CCN1C(=O)CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is RMGDBVMOYCXDBL-VHSXEESVSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-2-3-21-9-5-20(6-10(9)23-7-13(21)22)12-4-11(14(15,16)17)18-8-19-12/h2,4,8-10H,1,3,5-7H2/t9-,10+/m0/s1.
What are the key properties of (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 328.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-prop-2-enyl-6-[6-(trifluoromethyl)pyrimidin-4-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 125253263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).